benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate

• ChemBase编号: 1659
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: [C@@H](CO)(Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
• InChIKey: QLOIOASGERKBSU-NYVOZVTQSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
• 别名: Tl-3-093

登记号

• PubChem SID: 160965116; 46508148
• PubChem CID: 444425

理论计算性质

JChem

• Acid pKa: 12.459724
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.7344086
• LogD (pH = 7.4): 2.7344053
• Log P: 2.7344086
• 摩尔折射率: 124.5193 cm^3
• 极化性: 48.808167 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -4.69
• 溶解度: 9.41e-03 g/l

详细说明

DrugBank - DB01891

Drug information: experimental