tert-butyl N-{1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-3-methylbutyl}carbamate

• ChemBase编号: 155294
• 分子式: C34H52N8O10
• 平均质量: 732.82428
• 单一同位素质量: 732.3806399
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C(O)C)NC(=O)C(NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C34H52N8O10/c1-17(2)13-23(41-33(50)52-34(5,6)7)29(47)40-24(16-43)30(48)42-27(19(4)44)31(49)39-22(9-8-12-37-32(35)36)28(46)38-20-10-11-21-18(3)14-26(45)51-25(21)15-20/h10-11,14-15,17,19,22-24,27,43-44H,8-9,12-13,16H2,1-7H3,(H,38,46)(H,39,49)(H,40,47)(H,41,50)(H,42,48)(H4,35,36,37)
• InChIKey: ZJNWKMRGENOMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-3-methylbutyl}carbamate
• IUPAC传统名: tert-butyl N-{1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-3-methylbutyl}carbamate
• 别名: Boc-Leu-Ser-Thr-Arg-7-amido-4-methylcoumarin

登记号

• CAS号: 73554-93-5
• MDL号: MFCD00080226
• PubChem SID: 162249432; 24891793
• PubChem CID: 4649907

理论计算性质

• Acid pKa: 11.274385
• 质子受体: 11
• 质子供体: 10
• LogD (pH = 5.5): -2.901071
• LogD (pH = 7.4): -2.891504
• Log P: -1.1426511
• 摩尔折射率: 199.918 cm^3
• 极化性: 72.91267 Å^3
• 极化表面积: 283.39 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

• Empirical Formula (Hill Notation): C34H52N8O10

详细说明

Sigma Aldrich - B4636

Substrates
A fluorogenic substrate for activated protein C.