(2R)-3-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]propanoic acid

• ChemBase编号: 211619
• 分子式: C26H26N6O7
• 平均质量: 534.52064
• 单一同位素质量: 534.1862972
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N)C(=O)O)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H26N6O7/c1-13(22(34)30-19(25(37)38)11-21(27)33)29-23(35)20(10-14-12-28-17-8-4-2-6-15(14)17)32-24(36)16-7-3-5-9-18(16)31-26(32)39/h2-9,12-13,19-20,28H,10-11H2,1H3,(H2,27,33)(H,29,35)(H,30,34)(H,31,39)(H,37,38)/t13-,19+,20-/m0/s1
• InChIKey: LMUMSTDFKNDDQP-SVIJTADQSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]propanoic acid
• IUPAC传统名: (2R)-3-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]propanoic acid

登记号

• PubChem SID: 164267529
• PubChem CID: 16403971

理论计算性质

• Acid pKa: 3.5608506
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -1.0324366
• LogD (pH = 7.4): -2.455688
• Log P: 0.900667
• 摩尔折射率: 137.4092 cm^3
• 极化性: 52.923325 Å^3
• 极化表面积: 203.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds