1.0 2010-04-08 22:13:59 UTC 2015-07-21 06:31:26 UTC FDB018855 Bacitracin A Permitted food additive for animal and human consumption 1-[N-[[2-(1-amino-2-Methylbutyl)-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucine]-bacitracin F 1,4,7,10,13,16,19-Heptaazacyclopentacosane, cyclic peptide deriv. Bacitracin a Bacitracin A (8CI) Bacitracin A1 (9CI) Bacitracin A2a Bacitracin F, 1-[N-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucine]- C66H103N17O16S 1422.693 1421.748941023 (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid bacitracin A 22601-59-8 CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1 MNJKVJAYSVAQLU-YOJCIBLDSA-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 Alpha amino acid amides Amino acids Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Cyclic peptides Dicarboxylic acids and derivatives Glutamic acid and derivatives Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Isoleucine and derivatives Lactams Leucine and derivatives Macrolactams Monoalkylamines N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Thiazolecarboxamides Thiazolines Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteromonocyclic compound Azacycle Azole Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Cyclic alpha peptide Dicarboxylic acid or derivatives Fatty acyl Fatty amide Glutamic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Isoleucine or derivatives Lactam Leucine or derivatives Macrolactam Meta-thiazoline Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-amine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polypeptide Primary aliphatic amine Primary amine Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Thiazole Thiazolecarboxamide logp -2.88 ALOGPS logs -4.75 ALOGPS solubility 2.54e-02 g/l ALOGPS logp -6.9 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic 9.63 ChemAxon iupac (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid ChemAxon average_mass 1422.693 ChemAxon mono_mass 1421.748941023 ChemAxon smiles CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC ChemAxon formula C66H103N17O16S ChemAxon inchi InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1 ChemAxon inchikey MNJKVJAYSVAQLU-YOJCIBLDSA-N ChemAxon polar_surface_area 530.87 ChemAxon refractivity 363.08 ChemAxon polarizability 148.02 ChemAxon rotatable_bond_count 31 ChemAxon acceptor_count 20 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324118 Specdb::MsMs 324119 Specdb::MsMs 324120 Specdb::MsMs 372451 Specdb::MsMs 372452 Specdb::MsMs 372453 Specdb::MsMs 2461348 Specdb::MsMs 2461349 Specdb::MsMs 2461350 Specdb::MsMs 2477285 Specdb::MsMs 2477286 Specdb::MsMs 2477287 Specdb::NmrOneD 32162 Specdb::NmrOneD 32163 Specdb::NmrOneD 32164 Specdb::NmrOneD 32165 Specdb::NmrOneD 32166 Specdb::NmrOneD 32167 Specdb::NmrOneD 32168 Specdb::NmrOneD 32169 Specdb::NmrOneD 32170 Specdb::NmrOneD 32171 Specdb::NmrOneD 32172 Specdb::NmrOneD 32173 Specdb::NmrOneD 32174 Specdb::NmrOneD 32175 Specdb::NmrOneD 32176 Specdb::NmrOneD 32177 Specdb::NmrOneD 32178 Specdb::NmrOneD 32179 Specdb::NmrOneD 32180 Specdb::NmrOneD 32181 HMDB39305 35862 #<Reference:0x000055ce331733b8>