benzyl N-(1-{[5-amino-1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamate

• ChemBase编号: 133542
• 分子式: C34H45N5O7S
• 平均质量: 667.8154
• 单一同位素质量: 667.30396981
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCSC)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H45N5O7S/c1-21(2)30(39-34(44)45-20-23-10-6-5-7-11-23)33(43)38-26(12-8-9-16-35)32(42)37-27(15-17-47-4)31(41)36-24-13-14-25-22(3)18-29(40)46-28(25)19-24/h5-7,10-11,13-14,18-19,21,26-27,30H,8-9,12,15-17,20,35H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)
• InChIKey: QVSKZGQYQLYCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-{[5-amino-1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamate
• IUPAC传统名: benzyl N-(1-{[5-amino-1-({1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamate
• 别名: Z-Val-Lys-Met 7-amido-4-methylcoumarin

登记号

• CAS号: 141223-71-4
• MDL号: MFCD00133589
• PubChem SID: 24892517; 162227819
• PubChem CID: 3272309

理论计算性质

• Acid pKa: 11.94573
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.4377356
• LogD (pH = 7.4): 0.85834956
• Log P: 3.4616947
• 摩尔折射率: 182.2185 cm^3
• 极化性: 70.41415 Å^3
• 极化表面积: 177.95 Å^2
• 可自由旋转的化学键: 18
• 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

产品相关信息

• 主要成分: Peptide content, ~75%

详细说明

Sigma Aldrich - C2681

Substrates
Substrate for amyloid A4-generating enzymes of Alzheimer′s disease.