2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid

• ChemBase编号: 3366
• 分子式: C33H35N3O7
• 平均质量: 585.6469
• 单一同位素质量: 585.24750048
• SMILES: CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(c1)C(=O)O)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
• Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)C(=O)O)CC(=O)O
• InChI: InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1
• InChIKey: CEKLBQMULVLLTD-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid
• IUPAC传统名: 2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid
• 别名: RU85053

登记号

• PubChem SID: 160966807; 46505930
• PubChem CID: 46936765

理论计算性质

JChem

• Acid pKa: 3.4134922
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.31605503
• LogD (pH = 7.4): -3.3731728
• Log P: 3.16094
• 摩尔折射率: 159.1791 cm^3
• 极化性: 62.378082 Å^3
• 极化表面积: 153.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.57
• LOG S: -5.54
• 溶解度: 1.69e-03 g/l

详细说明

DrugBank - DB03712

Drug information: experimental