benzyl N-[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carbamate

• ChemBase编号: 155392
• 分子式: C26H41N3O5
• 平均质量: 475.62084
• 单一同位素质量: 475.30462143
• SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)C=O
• InChI: InChI=1S/C26H41N3O5/c1-6-7-13-21(16-30)27-24(31)22(14-18(2)3)28-25(32)23(15-19(4)5)29-26(33)34-17-20-11-9-8-10-12-20/h8-12,16,18-19,21-23H,6-7,13-15,17H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
• InChIKey: RNPDUXVFGTULLP-VABKMULXSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carbamate
• 别名: γ-Secretase inhibitor

登记号

• MDL号: MFCD02179375
• PubChem SID: 162249530
• PubChem CID: 11754711

理论计算性质

• Acid pKa: 12.473918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2721252
• LogD (pH = 7.4): 4.272122
• Log P: 4.2721252
• 摩尔折射率: 130.9199 cm^3
• 极化性: 51.56013 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble
• 外观: 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: ≥90% (TLC)
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C33H57F2N5O9

详细说明

Sigma Aldrich - S2188

Biochem/physiol Actions
A reversible γ-secretase inhibitor.