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

• ChemBase编号: 186114
• 分子式: C32H50N6O10
• 平均质量: 678.7736
• 单一同位素质量: 678.35884183
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NC(C(=O)NCC(=O)N)CC(C)C)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=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/C32H50N6O10/c1-18(2)14-22(27(42)34-16-24(33)39)37-25(40)17-35-26(41)19(3)36-28(43)23(38-29(44)47-31(4,5)6)15-20-10-12-21(13-11-20)46-30(45)48-32(7,8)9/h10-13,18-19,22-23H,14-17H2,1-9H3,(H2,33,39)(H,34,42)(H,35,41)(H,36,43)(H,37,40)(H,38,44)/t19-,22?,23?/m0/s1
• InChIKey: IRZIRGSTEJPVHR-BVVFMGSASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242024
• PubChem CID: 16396475

理论计算性质

• Acid pKa: 11.706336
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 1.013787
• LogD (pH = 7.4): 1.0137683
• Log P: 1.0137873
• 摩尔折射率: 172.2485 cm^3
• 极化性: 67.77974 Å^3
• 极化表面积: 233.35 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds