(2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide

• ChemBase ID: 3857
• Molecular Formular: C26H31N3O4S
• Molecular Mass: 481.60704
• Monoisotopic Mass: 481.20352749
• SMILES: CC(C)C[C@@H](C(=O)NC[C@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(c1)c1ccccc1
• Canonical SMILES: O[C@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
• InChIKey: YCDHZDINQZLSRR-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide
• IUPAC Traditional name: (2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide
• Synonyms: 1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone

Database IDs

• PubChem SID: 160967294; 46506469
• PubChem CID: 46936931

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.863549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7718067
• LogD (pH = 7.4): 3.7589886
• Log P: 3.7719736
• Molar Refractivity: 132.8085 cm^3
• Polarizability: 53.647804 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -5.28
• Solubility (Water): 2.52e-03 g/l

DETAILS

DrugBank - DB04244

Drug information: experimental