(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid

• ChemBase编号: 133704
• 分子式: C28H33N7O9
• 平均质量: 611.60312
• 单一同位素质量: 611.23397567
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)CCC(=O)O)Cc1nc[nH]c1)CC(=O)O
• InChI: InChI=1S/C28H33N7O9/c1-15(37)32-22(8-16-11-30-20-5-3-2-4-19(16)20)28(44)34-21(6-7-24(38)39)26(42)35-23(9-17-12-29-14-31-17)27(43)33-18(13-36)10-25(40)41/h2-5,11-14,18,21-23,30H,6-10H2,1H3,(H,29,31)(H,32,37)(H,33,43)(H,34,44)(H,35,42)(H,38,39)(H,40,41)/t18-,21-,22-,23-/m0/s1
• InChIKey: ZSZYUXBVDPGGGX-QGQQZZQASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
• IUPAC传统名: (4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
• 别名: Ac-WEHD-CHO; N-Acetyl-Trp-Glu-His-Asp-al

登记号

• MDL号: MFCD01318860
• PubChem SID: 162227981
• PubChem CID: 5311140

理论计算性质

• Acid pKa: 3.4977531
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -4.8964186
• LogD (pH = 7.4): -7.465679
• Log P: -3.609906
• 摩尔折射率: 150.4352 cm^3
• 极化性: 59.37453 Å^3
• 极化表面积: 252.54 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble1 mg/mL
• 外观: white powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 38
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315
• 保存温度: -20°C

产品相关信息

• 纯度: ≥80% (HPLC)

详细说明

Sigma Aldrich - A1466

Biochem/physiol Actions
Very potent caspase 1 and 5 inhibitor.