1-fluoromethyl 4-methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido)-5-methoxy-5-oxopentanamido]-3-methylbutanamido}butanedioate

• ChemBase编号: 105631
• 分子式: C30H41FN4O13
• 平均质量: 684.6639432
• 单一同位素质量: 684.26541561
• SMILES: COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)OCF
• Canonical SMILES: FCOC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)OC)CCC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C30H41FN4O13/c1-17(2)25(28(41)33-21(14-24(38)46-5)29(42)48-16-31)35-26(39)19(11-12-22(36)44-3)32-27(40)20(13-23(37)45-4)34-30(43)47-15-18-9-7-6-8-10-18/h6-10,17,19-21,25H,11-16H2,1-5H3,(H,32,40)(H,33,41)(H,34,43)(H,35,39)
• InChIKey: XINKNBMIVAEBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoromethyl 4-methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido)-5-methoxy-5-oxopentanamido]-3-methylbutanamido}butanedioate
• IUPAC传统名: 1-fluoromethyl 4-methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido)-5-methoxy-5-oxopentanamido]-3-methylbutanamido}butanedioate
• 别名: ICE-LIKE INHIBITOR

登记号

• PubChem SID: 162105884
• PubChem CID: 44134775

理论计算性质

• Acid pKa: 11.159414
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.011031594
• LogD (pH = 7.4): -0.011097701
• Log P: -0.01103075
• 摩尔折射率: 158.7236 cm^3
• 极化性: 63.27368 Å^3
• 极化表面积: 230.83 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate

详细说明

MP Biomedicals - 02193605

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