(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

• ChemBase编号: 3866
• 分子式: C35H43N3O8
• 平均质量: 633.73122
• 单一同位素质量: 633.30501535
• SMILES: CNC(=O)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12)C(C)C
• Canonical SMILES: CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1
• InChI: InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1
• InChIKey: VZNNJZGVQVNHCM-QRAMLNDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
• IUPAC传统名: @inhibitor bea388
• 别名: Inhibitor Bea388

登记号

• PubChem SID: 46505264; 160967303
• PubChem CID: 46936933

理论计算性质

JChem

• Acid pKa: 11.784919
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 2.023966
• LogD (pH = 7.4): 2.02395
• Log P: 2.0239663
• 摩尔折射率: 170.1517 cm^3
• 极化性: 66.98001 Å^3
• 极化表面积: 166.45 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.68
• LOG S: -3.99
• 溶解度: 6.56e-02 g/l

详细说明

DrugBank - DB04255

Drug information: experimental