benzyl 4-{[(tert-butoxy)carbonyl]amino}-4-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}butanoate hydrochloride

• ChemBase编号: 131016
• 分子式: C36H48ClN7O9
• 平均质量: 758.26082
• 单一同位素质量: 757.32020383
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(CCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C)NC(=O)OC(C)(C)C)OCc1ccccc1.Cl
• InChI: InChI=1S/C36H47N7O9.ClH/c1-21-18-30(45)51-28-19-24(13-14-25(21)28)41-33(48)26(12-9-17-39-34(37)38)42-31(46)22(2)40-32(47)27(43-35(49)52-36(3,4)5)15-16-29(44)50-20-23-10-7-6-8-11-23;/h6-8,10-11,13-14,18-19,22,26-27H,9,12,15-17,20H2,1-5H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39);1H
• InChIKey: XHAJGJDAJFELED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{[(tert-butoxy)carbonyl]amino}-4-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}butanoate hydrochloride
• IUPAC传统名: benzyl 4-[(tert-butoxycarbonyl)amino]-4-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}butanoate hydrochloride
• 别名: Boc-γ-benzyl-Glu-Ala-Arg-7-amido-4-methylcoumarin hydrochloride

登记号

• CAS号: 133448-25-6
• MDL号: MFCD00133630
• PubChem SID: 162225294
• PubChem CID: 71308377

理论计算性质

• Acid pKa: 12.052974
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -0.42424694
• LogD (pH = 7.4): -0.41823053
• Log P: 1.5111204
• 摩尔折射率: 201.6129 cm^3
• 极化性: 73.35828 Å^3
• 极化表面积: 240.13 Å^2
• 可自由旋转的化学键: 19
• 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

• 纯度: ~95%

详细说明

Sigma Aldrich - B4903

Substrates
Substrate for Factor XIa