(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]pentanamide

• ChemBase编号: 155176
• 分子式: C19H35N3O4S
• 平均质量: 401.5639
• 单一同位素质量: 401.23482762
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C
• Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O
• InChI: InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1
• InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]pentanamide
• IUPAC传统名: (2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]pentanamide
• 别名: N-Acetyl-L-leucyl-L-leucyl-L-methioninal; Calpain Inhibitor II

登记号

• CAS号: 136632-32-1
• MDL号: MFCD00065506
• Beilstein号: 7693643
• PubChem SID: 24891051; 162249314
• PubChem CID: 121855

理论计算性质

• Acid pKa: 12.425297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1681296
• LogD (pH = 7.4): 1.1681261
• Log P: 1.1681297
• 摩尔折射率: 108.0464 cm^3
• 极化性: 42.517815 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble20 mg/mL
• 外观: white powder

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% (HPLC); ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C19H35N3O4S

详细说明

Sigma Aldrich - A6060

Application
Calpain inhibitor II is a cell-permeable peptide that restricts the activity of calpain, cathepsin L and cathepsin B. Calpain inhibitor II also prevents the methylmercury-induced cell death of cultured rat cerebellar neurons.

Sigma Aldrich - 21278

Other Notes
Shows marked inhibition of cathepsin B1