4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-({2-[2-({1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate

• ChemBase编号: 184994
• 分子式: C37H57N7O11
• 平均质量: 775.88878
• 单一同位素质量: 775.41160568
• SMILES: N1(C(C(=O)NC(C(=O)NCC(=O)N)CC(C)C)CCC1)C(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)C
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C37H57N7O11/c1-21(2)17-25(31(48)39-19-28(38)45)42-33(50)27-11-10-16-44(27)29(46)20-40-30(47)22(3)41-32(49)26(43-34(51)54-36(4,5)6)18-23-12-14-24(15-13-23)53-35(52)55-37(7,8)9/h12-15,21-22,25-27H,10-11,16-20H2,1-9H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,43,51)/t22-,25?,26?,27?/m0/s1
• InChIKey: LYDCRXQQBDNGOO-QPVVKXESSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-({2-[2-({1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate
• IUPAC传统名: 4-{2-[(tert-butoxycarbonyl)amino]-2-{[(1S)-1-{[2-(2-{[1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}ethyl]carbamoyl}ethyl}phenyl tert-butyl carbonate

登记号

• PubChem SID: 164240904
• PubChem CID: 16396149

理论计算性质

• Acid pKa: 11.697637
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 0.7499336
• LogD (pH = 7.4): 0.74991447
• Log P: 0.74993384
• 摩尔折射率: 197.235 cm^3
• 极化性: 77.49454 Å^3
• 极化表面积: 253.66 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

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