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

• ChemBase编号: 215136
• 分子式: C29H36N6O7
• 平均质量: 580.63214
• 单一同位素质量: 580.26454752
• 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)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H36N6O7/c1-3-17(2)23(25(37)32-21(27(39)40)14-9-15-31-28(30)41)34-24(36)22(16-18-10-5-4-6-11-18)35-26(38)19-12-7-8-13-20(19)33-29(35)42/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,32,37)(H,33,42)(H,34,36)(H,39,40)(H3,30,31,41)/t17?,21-,22+,23-/m0/s1
• InChIKey: JRIRYTIZEVHCKZ-GFONPWLDSA-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-methylpentanamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]pentanoic acid

登记号

• PubChem SID: 164271046
• PubChem CID: 16405770

理论计算性质

• Acid pKa: 3.8794498
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 0.8660457
• LogD (pH = 7.4): -0.7325822
• Log P: 2.4915552
• 摩尔折射率: 152.8934 cm^3
• 极化性: 58.08547 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