methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 106483
• 分子式: C31H42ClN5O7
• 平均质量: 632.14748
• 单一同位素质量: 631.27727639
• SMILES: COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCl
• Canonical SMILES: COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)CCl)CC(C)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H42ClN5O7/c1-18(2)14-23(26(38)16-32)36-30(42)25-10-7-13-37(25)31(43)19(3)34-29(41)24(35-27(39)11-12-28(40)44-4)15-20-17-33-22-9-6-5-8-21(20)22/h5-6,8-9,17-19,23-25,33H,7,10-16H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/t19-,23-,24-,25-/m0/s1
• InChIKey: POJURKYBAQZYND-KMAVCZJNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
• 别名: MeOSuc-Trp-Ala-Pro-Leu-CMK; MeOSuc-WAPL-CMK; MeOSuc-Trp-Ala-Pro-Leu-Chloromethylketone

登记号

• PubChem SID: 162105582
• PubChem CID: 25108662

理论计算性质

• Acid pKa: 11.840856
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.7501683
• LogD (pH = 7.4): 1.7501546
• Log P: 1.7501686
• 摩尔折射率: 162.8682 cm^3
• 极化性: 64.727165 Å^3
• 极化表面积: 166.77 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false