2-[2-(2-imino-1,3-diazinan-4-yl)-2-{[(4-methyl-1-oxopentan-2-yl)carbamoyl]amino}acetamido]-N-(1-oxopropan-2-yl)pentanediamide

• ChemBase编号: 103792
• 分子式: C21H36N8O6
• 平均质量: 496.56054
• 单一同位素质量: 496.27578091
• SMILES: CC(C)CC(NC(=O)NC(C1CCNC(=N)N1)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O)C=O
• Canonical SMILES: O=CC(NC(=O)NC(C1CCNC(=N)N1)C(=O)NC(C(=O)NC(C=O)C)CCC(=O)N)CC(C)C
• InChI: InChI=1S/C21H36N8O6/c1-11(2)8-13(10-31)26-21(35)29-17(14-6-7-24-20(23)28-14)19(34)27-15(4-5-16(22)32)18(33)25-12(3)9-30/h9-15,17H,4-8H2,1-3H3,(H2,22,32)(H,25,33)(H,27,34)(H3,23,24,28)(H2,26,29,35)
• InChIKey: LAAPTJZMTVJGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-imino-1,3-diazinan-4-yl)-2-{[(4-methyl-1-oxopentan-2-yl)carbamoyl]amino}acetamido]-N-(1-oxopropan-2-yl)pentanediamide
• IUPAC传统名: 2-[2-(2-imino-1,3-diazinan-4-yl)-2-{[(4-methyl-1-oxopentan-2-yl)carbamoyl]amino}acetamido]-N-(1-oxopropan-2-yl)pentanediamide
• 别名: (2S)-2-[(4S)-2-Amino-1,4,5,6-tetrahydro4-pyrimidinyl]-N-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]glycyl-N1-[(1S)-1-methyl-2-oxoethyl-L-glutamamide; ELASTATINAL

登记号

• CAS号: 51798-45-9
• EC号: 257-426-7
• PubChem SID: 162090440
• PubChem CID: 21876258

理论计算性质

• Acid pKa: 12.269765
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -5.796349
• LogD (pH = 7.4): -5.78846
• Log P: -3.674477
• 摩尔折射率: 134.3802 cm^3
• 极化性: 48.027554 Å^3
• 极化表面积: 224.47 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C
• RTECS编号: LZ9600000

产品相关信息

• 纯度: 50%

详细说明

MP Biomedicals - 02152847

Source/Species: Microbial
Purity: 50%.
Inhibitor for elastase.

参考文献

• Kobayashi, T., et al., Biol. Pharm. Bull., 21: 775 (1998).