1-[2-(2-{2-[5-carbamimidamido-2-(phenylformamido)pentanamido]acetamido}-3-phenylpropanamido)-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase编号: 106024
• 分子式: C49H56ClN9O7
• 平均质量: 918.47804
• 单一同位素质量: 917.39912286
• SMILES: Cl.COc1cc(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)c2ccccc2)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(NC(=O)c2ccccc2)CCCNC(=N)N)Cc2ccccc2)cc2c1cccc2.Cl
• InChI: InChI=1S/C49H55N9O7.ClH/c1-65-42-30-36(29-35-21-11-12-22-37(35)42)54-47(63)41-24-14-26-58(41)48(64)40(28-33-17-7-3-8-18-33)57-46(62)39(27-32-15-5-2-6-16-32)55-43(59)31-53-45(61)38(23-13-25-52-49(50)51)56-44(60)34-19-9-4-10-20-34;/h2-12,15-22,29-30,38-41H,13-14,23-28,31H2,1H3,(H,53,61)(H,54,63)(H,55,59)(H,56,60)(H,57,62)(H4,50,51,52);1H
• InChIKey: LTGJIVHMTLXCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{2-[5-carbamimidamido-2-(phenylformamido)pentanamido]acetamido}-3-phenylpropanamido)-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC传统名: 1-[2-(2-{2-[5-carbamimidamido-2-(phenylformamido)pentanamido]acetamido}-3-phenylpropanamido)-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
• 别名: Benzoyl-Arg-Gly-Phe-Phe-Pro-4M βNA; CATHEPSIN D SUBSTRATE I HYDROCHLORIDE

登记号

• PubChem SID: 162105361
• PubChem CID: 44134615

理论计算性质

• Acid pKa: 11.583362
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): 0.90526396
• LogD (pH = 7.4): 0.9105469
• Log P: 2.8361375
• 摩尔折射率: 256.8509 cm^3
• 极化性: 95.26267 Å^3
• 极化表面积: 236.94 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C, Desiccate

产品相关信息

• 纯度: >98%

详细说明

MP Biomedicals - 02195955

Hydrochloride
Purity: >98%
Substrate for the quantitative determination of cathepsin D.