1.0 2026-09-21 23:55:13 UTC 2026-09-21 23:55:13 UTC FDB117336 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL (2S)-2-acetamido-N-[(1S,2S)-3-[[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-(cyclohexylmethyl)amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-butanamide (2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide C31H51N5O5 573.7671 573.389019767 (2S)-N-[(2S,3S)-4-[(cyclohexylmethyl)({[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino})amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid (2S)-N-[(2S,3S)-4-[(cyclohexylmethyl)({[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino})amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid [H][C@](O)(CN(CC1CCCCC1)N=C(O)[C@@]([H])(N=C(C)O)C(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@@]([H])(N=C(C)O)C(C)C InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1 JNBVLGDICHLLTN-DZUOILHNSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Acetamides Alpha amino acid amides Amphetamines and derivatives Carbonyl compounds Carboxylic acid hydrazides Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Phenylbutylamines Secondary alcohols Secondary carboxylic acid amides Valine and derivatives Acetamide Alcohol Alpha-amino acid amide Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid hydrazide Fatty acyl Fatty amide Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylbutylamine Secondary alcohol Secondary carboxylic acid amide Valine or derivatives logp 3.49 ALOGPS logs -4.70 ALOGPS solubility 1.15e-02 g/l ALOGPS logp 5.4 ChemAxon pka_strongest_acidic 5.25 ChemAxon pka_strongest_basic 2.97 ChemAxon iupac (2S)-N-[(2S,3S)-4-[(cyclohexylmethyl)({[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino})amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid ChemAxon average_mass 573.7671 ChemAxon mono_mass 573.389019767 ChemAxon smiles [H][C@](O)(CN(CC1CCCCC1)N=C(O)[C@@]([H])(N=C(C)O)C(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@@]([H])(N=C(C)O)C(C)C ChemAxon formula C31H51N5O5 ChemAxon inchi InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1 ChemAxon inchikey JNBVLGDICHLLTN-DZUOILHNSA-N ChemAxon polar_surface_area 153.83 ChemAxon refractivity 160.37 ChemAxon polarizability 64.16 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon