methyl 4-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoate

• ChemBase编号: 106619
• 分子式: C32H43N7O10
• 平均质量: 685.72472
• 单一同位素质量: 685.30714061
• SMILES: COC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])C)C
• InChI: InChI=1S/C32H43N7O10/c1-19(33-29(43)23-7-4-16-36(23)26(40)14-15-27(41)49-3)28(42)34-20(2)31(45)38-18-6-9-25(38)32(46)37-17-5-8-24(37)30(44)35-21-10-12-22(13-11-21)39(47)48/h10-13,19-20,23-25H,4-9,14-18H2,1-3H3,(H,33,43)(H,34,42)(H,35,44)/t19-,20-,23-,24-,25-/m0/s1
• InChIKey: LWRFGWSGFNMSCY-HHRCKSQXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoate
• 别名: MeOSuc-Pro-Ala-Ala-Pro-Pro-PNA; MeOSuc-PAAPP-PNA; MeOSuc-Pro-Ala-Ala-Pro-Pro-paranitroanilide

登记号

• PubChem SID: 162106018
• PubChem CID: 25108777

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 11.923158
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.74290127
• LogD (pH = 7.4): -0.74291277
• Log P: -0.7429011
• 摩尔折射率: 173.4624 cm^3
• 极化性: 66.17438 Å^3
• 极化表面积: 220.35 Å^2
• 可自由旋转的化学键: 13