benzyl N-[(1S)-1-{[(3R)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase ID: 4075
• Molecular Formular: C34H36N2O6S
• Molecular Mass: 600.72444
• Monoisotopic Mass: 600.22940788
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@@H](CCS(=O)(=O)Oc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32+/m1/s1
• InChIKey: SUGQHICXCRBQOI-BHYZAODMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(3R)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(3R)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
• Synonyms: WRR-204

Database IDs

• PubChem SID: 46505139; 160967509
• PubChem CID: 46936992

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.290599
• LogD (pH = 7.4): 6.2905984
• Log P: 6.290599
• Molar Refractivity: 164.9656 cm^3
• Polarizability: 65.47096 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.54
• LOG S: -7.02
• Solubility (Water): 5.70e-05 g/l

DETAILS

DrugBank - DB04502

Drug information: experimental