(2S)-5-(carbamoylamino)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanoic acid

• ChemBase编号: 215519
• 分子式: C25H26N6O6
• 平均质量: 506.51054
• 单一同位素质量: 506.19138258
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N6O6/c26-24(36)27-11-5-10-19(23(34)35)29-21(32)20(12-14-13-28-17-8-3-1-6-15(14)17)31-22(33)16-7-2-4-9-18(16)30-25(31)37/h1-4,6-9,13,19-20,28H,5,10-12H2,(H,29,32)(H,30,37)(H,34,35)(H3,26,27,36)/t19-,20+/m0/s1
• InChIKey: WNIHEQITLFEBKU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanoic acid

登记号

• PubChem SID: 164271429
• PubChem CID: 16406099

理论计算性质

• Acid pKa: 3.527423
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -0.17052364
• LogD (pH = 7.4): -1.572285
• Log P: 1.7947723
• 摩尔折射率: 133.0859 cm^3
• 极化性: 50.97392 Å^3
• 极化表面积: 186.72 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