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

• ChemBase编号: 155452
• 分子式: C29H42N8O8
• 平均质量: 630.69258
• 单一同位素质量: 630.31256034
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)N)C
• InChI: InChI=1S/C29H42N8O8/c1-15-13-23(39)44-21-14-17(8-9-18(15)21)35-26(42)19(7-6-12-33-27(31)32)36-24(40)16(2)34-25(41)20(10-11-22(30)38)37-28(43)45-29(3,4)5/h8-9,13-14,16,19-20H,6-7,10-12H2,1-5H3,(H2,30,38)(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H4,31,32,33)
• InChIKey: LQSLBVXESNRILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}-3-carbamoylpropyl)carbamate
• IUPAC传统名: tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}-3-carbamoylpropyl)carbamate
• 别名: Boc-Gln-Ala-Arg-7-amido-4-methylcoumarin hydrochloride

登记号

• CAS号: 113866-20-9
• MDL号: MFCD00080216
• PubChem SID: 162249590; 24891756
• PubChem CID: 4639582

理论计算性质

• Acid pKa: 12.073893
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -3.1015635
• LogD (pH = 7.4): -3.0960567
• Log P: -1.1545632
• 摩尔折射率: 174.0534 cm^3
• 极化性: 62.43761 Å^3
• 极化表面积: 256.92 Å^2
• 可自由旋转的化学键: 16
• 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%
• Empirical Formula (Hill Notation): C29H42N8O8 · HCl

详细说明

Sigma Aldrich - B4153

Substrates
Substrate for trypsin