(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide

• ChemBase编号: 2119
• 分子式: C38H62N6O8
• 平均质量: 730.93428
• 单一同位素质量: 730.46291297
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@H](C(C)C)C(=O)N1)[C@H](O)C[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
• Canonical SMILES: CC(C[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C)O)NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(=O)N1)C(C)C)C
• InChI: InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28-,29+,30+,32-,33-/m0/s1
• InChIKey: QJAPFAZHNSZLJE-KXZVVICLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide
• IUPAC传统名: (2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-5-{[(4S,7R)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}-2,7-dimethyloctanamide
• 别名: MMI-175

登记号

• PubChem SID: 46506044; 160965573
• PubChem CID: 46936369

理论计算性质

JChem

• Acid pKa: 11.174159
• 质子受体: 7
• 质子供体: 7
• LogD (pH = 5.5): 2.776167
• LogD (pH = 7.4): 2.7761042
• Log P: 2.776169
• 摩尔折射率: 195.8668 cm^3
• 极化性: 77.16144 Å^3
• 极化表面积: 204.06 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.93
• LOG S: -4.67
• 溶解度: 1.55e-02 g/l

详细说明

DrugBank - DB02378

Drug information: experimental