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

• ChemBase编号: 1955
• 分子式: C35H38N2O5S
• 平均质量: 598.75162
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
• 别名: 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene

登记号

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

理论计算性质

JChem

• Acid pKa: 13.335066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.790744
• LogD (pH = 7.4): 5.7907434
• Log P: 5.790744
• 摩尔折射率: 169.03 cm^3
• 极化性: 66.64656 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.94
• LOG S: -7.14
• 溶解度: 4.34e-05 g/l

详细说明

DrugBank - DB02200

Drug information: experimental