2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride

• ChemBase编号: 132815
• 分子式: C33H39ClN8O6
• 平均质量: 679.16576
• 单一同位素质量: 678.26810869
• SMILES: c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)c1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)c1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C33H38N8O6.ClH/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23;/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36);1H
• InChIKey: OGYWLWIIQPDFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride
• IUPAC传统名: 2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride
• 别名: N-Benzoyl-Pro-Phe-Arg-p-nitroanilide hydrochloride

登记号

• CAS号: 59188-28-2
• MDL号: MFCD00039010
• PubChem SID: 24891630; 162227092
• PubChem CID: 16219015

理论计算性质

• Acid pKa: 11.507
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.0010717774
• LogD (pH = 7.4): 0.0049779685
• Log P: 1.9078869
• 摩尔折射率: 186.5423 cm^3
• 极化性: 65.939415 Å^3
• 极化表面积: 215.33 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - B2133

Substrates
A chromogenic substrate for Agkistrodon contortrix thrombin-like enzyme and plasma kallikrein.1,2