methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

• ChemBase编号: 106481
• 分子式: C29H41ClN4O7
• 平均质量: 593.11144
• 单一同位素质量: 592.26637735
• SMILES: COC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)OC)CC(C)C)C
• InChI: InChI=1S/C29H41ClN4O7/c1-18(2)15-22(32-25(36)12-13-26(37)41-4)27(38)31-19(3)29(40)34-14-8-11-23(34)28(39)33-21(24(35)17-30)16-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-23H,8,11-17H2,1-4H3,(H,31,38)(H,32,36)(H,33,39)/t19-,21-,22-,23-/m0/s1
• InChIKey: ZERXVRQEMHLCJO-UDIDDNNKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate
• 别名: MeOSuc-Leu-Ala-Pro-Phe-CMK; MeOSuc-LAPF-CMK; MeOSuc-Leu-Ala-Pro-Phe-Chloromethylketone

登记号

• PubChem SID: 162105477
• PubChem CID: 25108660

理论计算性质

• Acid pKa: 11.793975
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6514063
• LogD (pH = 7.4): 1.651391
• Log P: 1.6514065
• 摩尔折射率: 151.7817 cm^3
• 极化性: 59.576477 Å^3
• 极化表面积: 150.98 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03CK033

An inhibitor for Chymotrypsin.