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

• ChemBase编号: 215049
• 分子式: C32H34N6O7
• 平均质量: 614.64836
• 单一同位素质量: 614.24889746
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H34N6O7/c33-31(44)34-17-9-16-24(30(42)43)35-27(39)25(18-20-10-3-1-4-11-20)36-28(40)26(19-21-12-5-2-6-13-21)38-29(41)22-14-7-8-15-23(22)37-32(38)45/h1-8,10-15,24-26H,9,16-19H2,(H,35,39)(H,36,40)(H,37,45)(H,42,43)(H3,33,34,44)/t24-,25-,26+/m0/s1
• InChIKey: KDEWIWREJCPXOZ-KKUQBAQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270959
• PubChem CID: 16405696

理论计算性质

• Acid pKa: 3.793236
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 1.1070882
• LogD (pH = 7.4): -0.44970927
• Log P: 2.8158176
• 摩尔折射率: 163.9158 cm^3
• 极化性: 62.11837 Å^3
• 极化表面积: 200.03 Å^2
• 可自由旋转的化学键: 14
• 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