N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide

• ChemBase编号: 2450
• 分子式: C49H44N8O5
• 平均质量: 824.92426
• 单一同位素质量: 824.34346655
• SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2[nH]c3ccccc3n2)C(=O)N(Cc2cccc(c2)C(=O)Nc2[nH]c3ccccc3n2)[C@H]1Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2cccc(c2)C(=O)Nc2nc3c([nH]2)cccc3)[C@H](Cc2ccccc2)[C@@H]([C@H]([C@@H](N1Cc1cccc(c1)C(=O)Nc1nc2c([nH]1)cccc2)Cc1ccccc1)O)O
• InChI: InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42+,43-,44-/m0/s1
• InChIKey: UWSVAGUSMAEUKO-KWESMLHDSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide
• IUPAC传统名: N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide
• 别名: SD146

登记号

• CAS号: 183854-21-9
• PubChem SID: 160965901; 46506826
• PubChem CID: 46936471

理论计算性质

JChem

• Acid pKa: 9.140751
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 8.252257
• LogD (pH = 7.4): 8.244891
• Log P: 8.252352
• 摩尔折射率: 237.0002 cm^3
• 极化性: 91.79111 Å^3
• 极化表面积: 173.77 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.59
• LOG S: -5.19
• 溶解度: 5.38e-03 g/l

详细说明

DrugBank - DB02729

Drug information: experimental