(4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-{[(2S,3S)-3-methyl-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

• ChemBase编号: 106618
• 分子式: C33H42N6O10
• 平均质量: 682.72078
• 单一同位素质量: 682.29624157
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)O)C)C
• InChI: InChI=1S/C33H42N6O10/c1-4-20(2)28(32(45)38-18-8-11-26(38)31(44)35-23-12-14-24(15-13-23)39(47)48)37-29(42)21(3)34-30(43)25(16-17-27(40)41)36-33(46)49-19-22-9-6-5-7-10-22/h5-7,9-10,12-15,20-21,25-26,28H,4,8,11,16-19H2,1-3H3,(H,34,43)(H,35,44)(H,36,46)(H,37,42)(H,40,41)/t20-,21-,25-,26-,28-/m0/s1
• InChIKey: MZTQUSBALOWNDS-ADERTHHOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-{[(2S,3S)-3-methyl-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-{[(2S,3S)-3-methyl-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
• 别名: Z-Glu-Ala-Ile-Pro-PNA; Z-EAIP-PNA; Z-Glu-Ala-Ile-Pro-paranitroanilide

登记号

• PubChem SID: 162105552
• PubChem CID: 25108776

理论计算性质

• Acid pKa: 3.9356394
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.028844
• LogD (pH = 7.4): -0.59462196
• Log P: 2.6002073
• 摩尔折射率: 175.7476 cm^3
• 极化性: 67.15925 Å^3
• 极化表面积: 229.06 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false