1.0 2020-04-03 17:06:55 UTC 2020-04-03 17:06:57 UTC FDB098389 Leu-Arg-Asn-Arg C22H43N11O6 557.657 557.339778149 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid CC(C)CC(N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(O)=N)C(O)=NC(CCCNC(N)=N)C(O)=O InChI=1S/C22H43N11O6/c1-11(2)9-12(23)17(35)31-13(5-3-7-29-21(25)26)18(36)33-15(10-16(24)34)19(37)32-14(20(38)39)6-4-8-30-22(27)28/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)(H4,25,26,29)(H4,27,28,30) PFUDAVBUJIYNMF-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acid amides Amino acids Asparagine and derivatives Branched fatty acids Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Leucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide logp -2.26 ALOGPS logs -3.67 ALOGPS solubility 1.20e-01 g/l ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 2.92 ChemAxon pka_strongest_basic 12.32 ChemAxon iupac 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid ChemAxon average_mass 557.657 ChemAxon mono_mass 557.339778149 ChemAxon smiles CC(C)CC(N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(O)=N)C(O)=NC(CCCNC(N)=N)C(O)=O ChemAxon formula C22H43N11O6 ChemAxon inchi InChI=1S/C22H43N11O6/c1-11(2)9-12(23)17(35)31-13(5-3-7-29-21(25)26)18(36)33-15(10-16(24)34)19(37)32-14(20(38)39)6-4-8-30-22(27)28/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)(H4,25,26,29)(H4,27,28,30) ChemAxon inchikey PFUDAVBUJIYNMF-UHFFFAOYSA-N ChemAxon polar_surface_area 328.97 ChemAxon refractivity 173.27 ChemAxon polarizability 58.66 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 17 ChemAxon donor_count 13 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1328695 Specdb::MsMs 1328696 Specdb::MsMs 1328697 Specdb::MsMs 1443022 Specdb::MsMs 1443023 Specdb::MsMs 1443024 Specdb::MsMs 3610702 Specdb::MsMs 3610703 Specdb::MsMs 3610704 Specdb::MsMs 3610705 Specdb::MsMs 3610706 Specdb::MsMs 3610707 Milk (Cow) Type 2 specific