4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-[({[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate

• ChemBase编号: 181521
• 分子式: C35H50N8O10
• 平均质量: 742.8191
• 单一同位素质量: 742.36498984
• SMILES: N1(C(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(OC(=O)OC(C)(C)C)cc2)C)Cc2nc[nH]c2)C(C(=O)N)CCC1
• Canonical SMILES: O=C(NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C35H50N8O10/c1-20(29(46)38-18-27(44)41-25(16-22-17-37-19-39-22)31(48)43-14-8-9-26(43)28(36)45)40-30(47)24(42-32(49)52-34(2,3)4)15-21-10-12-23(13-11-21)51-33(50)53-35(5,6)7/h10-13,17,19-20,24-26H,8-9,14-16,18H2,1-7H3,(H2,36,45)(H,37,39)(H,38,46)(H,40,47)(H,41,44)(H,42,49)/t20-,24?,25?,26?/m0/s1
• InChIKey: ICRZPMUCIXEABQ-XEWUMVRVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-[({[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate
• IUPAC传统名: 4-{2-[(tert-butoxycarbonyl)amino]-2-{[(1S)-1-[({[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl}phenyl tert-butyl carbonate

登记号

• PubChem SID: 164237431
• PubChem CID: 16395222

理论计算性质

• Acid pKa: 11.596872
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.6135183
• LogD (pH = 7.4): 0.11848997
• Log P: 0.16878669
• 摩尔折射率: 187.7539 cm^3
• 极化性: 73.49015 Å^3
• 极化表面积: 253.24 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds