benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate

• ChemBase ID: 1955
• Molecular Formular: C35H38N2O5S
• Molecular Mass: 598.75162
• Monoisotopic Mass: 598.25014333
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Cc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@@H](CCS(=O)(=O)Cc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33+/m1/s1
• InChIKey: VXIINIMESJGNGI-SAIUNTKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
• Synonyms: 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene

Database IDs

• PubChem SID: 160965410; 46507836
• PubChem CID: 46936321

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.790744
• LogD (pH = 7.4): 5.7907434
• Log P: 5.790744
• Molar Refractivity: 169.03 cm^3
• Polarizability: 66.64656 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.94
• LOG S: -7.14
• Solubility (Water): 4.34e-05 g/l

DETAILS

DrugBank - DB02200

Drug information: experimental