(2R)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]propanoic acid

• ChemBase编号: 215880
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc2c[nH]c3c2cccc3)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C26H29N5O5/c1-3-15(2)23(30-26(36)31-14-22(32)28-19-10-6-7-11-21(19)31)24(33)29-20(25(34)35)12-16-13-27-18-9-5-4-8-17(16)18/h4-11,13,15,20,23,27H,3,12,14H2,1-2H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15?,20-,23+/m1/s1
• InChIKey: WOTLZHIBNVZFQZ-XBWRJFFQSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]propanoic acid
• IUPAC传统名: (2R)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]propanoic acid

登记号

• PubChem SID: 164271790
• PubChem CID: 16406404

理论计算性质

• Acid pKa: 3.8772738
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.8739655
• LogD (pH = 7.4): -0.72361654
• Log P: 2.501573
• 摩尔折射率: 133.0922 cm^3
• 极化性: 51.755856 Å^3
• 极化表面积: 143.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds