benzyl N-({[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamate

• ChemBase编号: 106466
• 分子式: C26H32ClN3O5
• 平均质量: 502.00238
• 单一同位素质量: 501.20304882
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H32ClN3O5/c1-18(2)13-22(25(33)30-21(23(31)15-27)14-19-9-5-3-6-10-19)29-24(32)16-28-26(34)35-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1
• InChIKey: BRGPJZPHCVTNNI-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-({[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamate
• IUPAC传统名: benzyl N-({[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamate
• 别名: Z-Gly-Leu-Phe-CMK; Z-GLF-CMK; Z-Gly-Leu-Phe-Chloromethylketone; Z-Gly-Leu-Phe-chloromethyl ketone

登记号

• MDL号: MFCD03452908
• PubChem SID: 162105470
• PubChem CID: 11755771

理论计算性质

• Acid pKa: 11.776525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.719503
• LogD (pH = 7.4): 3.719487
• Log P: 3.7195032
• 摩尔折射率: 132.8751 cm^3
• 极化性: 51.95003 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solid

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: ≥90% (TLC)
• Empirical Formula (Hill Notation): C26H32N3O5Cl

详细说明

MP Biomedicals - 03CK008

An inhibitor for Cathepsin G.

Sigma Aldrich - C9984

Amino Acid Sequence
Z-Gly-Leu-Phe-CMK
Biochem/physiol Actions
Cathepsin G inhibitor.