(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]propanoyl]-N-[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 106474
• 分子式: C17H29ClN4O4
• 平均质量: 388.88956
• 单一同位素质量: 388.18773311
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C)C
• InChI: InChI=1S/C17H29ClN4O4/c1-9(2)14(13(23)8-18)21-16(25)12-6-5-7-22(12)17(26)11(4)20-15(24)10(3)19/h9-12,14H,5-8,19H2,1-4H3,(H,20,24)(H,21,25)/t10-,11-,12-,14-/m0/s1
• InChIKey: LRFJEIMSBAPTLB-MNXVOIDGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]propanoyl]-N-[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]propanoyl]-N-[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• 别名: Ala-Ala-Pro-Val-CMK; AAPV-CMK; Ala-Ala-Pro-Val-Chloromethylketone

登记号

• PubChem SID: 162105498
• PubChem CID: 7408221

理论计算性质

• Acid pKa: 12.002294
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.616906
• LogD (pH = 7.4): -0.92801964
• Log P: -0.16113818
• 摩尔折射率: 97.3785 cm^3
• 极化性: 38.47796 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03CK021

An inhibitor of Serine proteases.