(2R,3S)-3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-hydroxybutanamide

• ChemBase编号: 167545
• 分子式: C27H47N5O5
• 平均质量: 521.69258
• 单一同位素质量: 521.35771963
• SMILES: [C@@H]12[C@H]([C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@H]([C@H](C(=O)N)O)CC1CCC1)C2(C)C
• Canonical SMILES: O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@H]([C@H]1C(=O)N[C@H]([C@H](C(=O)N)O)CC1CCC1)C2(C)C
• InChI: InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1
• InChIKey: FEBWCINGHXXUCV-GFLQDLJJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-hydroxybutanamide
• IUPAC传统名: (2R,3S)-3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-hydroxybutanamide
• 别名: (1R,2S,5S)-N-[(1S,2R)-3-amino-1-(cyclobutylmethyl)-2-hydroxy-3-oxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide; (1'S,2'R)-2'-Dihydro Boceprevir(Boceprevir Metabolite M28)

登记号

• PubChem SID: 162261678
• PubChem CID: 71316139

理论计算性质

• Acid pKa: 12.535312
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.85574156
• LogD (pH = 7.4): 0.85573864
• Log P: 0.8557418
• 摩尔折射率: 138.8185 cm^3
• 极化性: 54.922577 Å^3
• 极化表面积: 153.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D448640

A metabolite of the Hepatitis C virus NS3 serine protease inhibitor Boceprevir (B675500).