1.0 2020-04-06 11:09:53 UTC 2025-11-19 03:10:36 UTC FDB111695 Urodilatin C145H234N52O44S3 3505.926 3503.683361186 2-[2-(2-{2-[2-({52-[2-(2-{2-[2-(2-{2-[2-({1-[2-(2-amino-3-hydroxybutanamido)propanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-49-benzyl-28-(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}formamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid urodilatin CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)C(C)O InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166) IUCCYQIEZNQWRS-UHFFFAOYSA-N belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Polypeptides Organic compounds Organic Polymers Polypeptides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Arginine and derivatives Asparagine and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Cyclic peptides Dialkylthioethers Dicarboxylic acids and derivatives Guanidines Hydrocarbon derivatives Imines Lactams Leucine and derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids N-acylpyrrolidines Organic disulfides Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Primary alcohols Primary carboxylic acid amides Proline and derivatives Pyrrolidinecarboxamides Secondary alcohols Secondary carboxylic acid amides Serine and derivatives Sulfenyl compounds Tertiary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Arginine or derivatives Aromatic heteromonocyclic compound Asparagine or derivatives Azacycle Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Carboxylic acid derivative Cyclic alpha peptide Dialkylthioether Dicarboxylic acid or derivatives Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Imine Lactam Leucine or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acylpyrrolidine N-substituted-alpha-amino acid Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenol Phenylalanine or derivatives Polypeptide Primary alcohol Primary aliphatic amine Primary amine Primary carboxylic acid amide Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary alcohol Secondary carboxylic acid amide Serine or derivatives Sulfenyl compound Tertiary carboxylic acid amide Thioether Tyrosine or derivatives logp -0.94 ALOGPS logs -4.37 ALOGPS solubility 1.50e-01 g/l ALOGPS logp -29 ChemAxon pka_strongest_acidic 3.13 ChemAxon pka_strongest_basic 12.68 ChemAxon iupac 2-[2-(2-{2-[2-({52-[2-(2-{2-[2-(2-{2-[2-({1-[2-(2-amino-3-hydroxybutanamido)propanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-49-benzyl-28-(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}formamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid ChemAxon average_mass 3505.926 ChemAxon mono_mass 3503.683361186 ChemAxon smiles CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)C(C)O ChemAxon formula C145H234N52O44S3 ChemAxon inchi InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166) ChemAxon inchikey IUCCYQIEZNQWRS-UHFFFAOYSA-N ChemAxon polar_surface_area 1593.12 ChemAxon refractivity 930.43 ChemAxon polarizability 357.84 ChemAxon rotatable_bond_count 82 ChemAxon acceptor_count 63 ChemAxon donor_count 60 ChemAxon physiological_charge 5 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2310183 Specdb::MsMs 2310184 Specdb::MsMs 2310185 Specdb::MsMs 2655848 Specdb::MsMs 2655849 Specdb::MsMs 2655850 Specdb::NmrOneD 51242 Specdb::NmrOneD 51243 Specdb::NmrOneD 51244 Specdb::NmrOneD 51245 Specdb::NmrOneD 51246 Specdb::NmrOneD 51247 Specdb::NmrOneD 51248 Specdb::NmrOneD 51249 Specdb::NmrOneD 51250 Specdb::NmrOneD 51251 Specdb::NmrOneD 51252 Specdb::NmrOneD 51253 Specdb::NmrOneD 51254 Specdb::NmrOneD 51255 Specdb::NmrOneD 51256 Specdb::NmrOneD 51257 Specdb::NmrOneD 51258 Specdb::NmrOneD 51259 Specdb::NmrOneD 51260 Specdb::NmrOneD 51261 HMDB0042057 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823