1.0 2020-04-03 17:06:34 UTC 2020-04-03 17:06:36 UTC FDB098386 Ile-Ile-Ile-Pro C23H42N4O5 454.612 454.315520468 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=NC(C(C)CC)C(=O)N1CCCC1C(O)=O InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32) OCEZPDBEDULORM-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 heteromonocyclic compounds Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Secondary carboxylic acid amides Tertiary carboxylic acid amides Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Isoleucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary carboxylic acid amide Tertiary carboxylic acid amide logp -0.02 ALOGPS logs -4.00 ALOGPS solubility 4.58e-02 g/l ALOGPS logp 1.03 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic 9.67 ChemAxon iupac 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid ChemAxon average_mass 454.612 ChemAxon mono_mass 454.315520468 ChemAxon smiles CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=NC(C(C)CC)C(=O)N1CCCC1C(O)=O ChemAxon formula C23H42N4O5 ChemAxon inchi InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32) ChemAxon inchikey OCEZPDBEDULORM-UHFFFAOYSA-N ChemAxon polar_surface_area 148.81 ChemAxon refractivity 121.91 ChemAxon polarizability 50.78 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1322641 Specdb::MsMs 1322642 Specdb::MsMs 1322643 Specdb::MsMs 1437013 Specdb::MsMs 1437014 Specdb::MsMs 1437015 Specdb::MsMs 3610684 Specdb::MsMs 3610685 Specdb::MsMs 3610686 Specdb::MsMs 3610687 Specdb::MsMs 3610688 Specdb::MsMs 3610689 Milk (Cow) Type 2 specific