methyl (2S,3S)-2-{[5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl]formamido}-3-methylpentanoate

• ChemBase编号: 834400
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: c1(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)C
• InChI: InChI=1S/C24H30N4O5S/c1-5-16(2)21(24(30)33-3)26-23(29)19-13-18(27-34(4,31)32)14-20-22(19)28(15-25-20)12-11-17-9-7-6-8-10-17/h6-10,13-16,21,27H,5,11-12H2,1-4H3,(H,26,29)/t16-,21-/m0/s1
• InChIKey: FYSVVIHAQRPQQK-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl]formamido}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[6-methanesulfonamido-3-(2-phenylethyl)-1,3-benzodiazol-4-yl]formamido}-3-methylpentanoate
• 别名: methyl N-{[5-[(methylsulfonyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-7-yl]carbonyl}-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 8.197879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2412508
• LogD (pH = 7.4): 2.4050431
• Log P: 2.4684753
• 摩尔折射率: 128.8353 cm^3
• 极化性: 51.414692 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.2
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 8