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

• ChemBase编号: 215748
• 分子式: C28H33N7O8
• 平均质量: 595.60372
• 单一同位素质量: 595.23906105
• 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)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[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
• InChI: InChI=1S/C28H33N7O8/c29-22(36)13-12-19(23(37)33-20(26(40)41)11-6-14-31-27(30)42)32-24(38)21(15-16-7-2-1-3-8-16)35-25(39)17-9-4-5-10-18(17)34-28(35)43/h1-5,7-10,19-21H,6,11-15H2,(H2,29,36)(H,32,38)(H,33,37)(H,34,43)(H,40,41)(H3,30,31,42)/t19-,20-,21-/m0/s1
• InChIKey: NNIHFFYECFAHNW-ACRUOGEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271658
• PubChem CID: 16406305

理论计算性质

• Acid pKa: 3.6999943
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -1.799415
• LogD (pH = 7.4): -3.3061297
• Log P: -6.0203567E-4
• 摩尔折射率: 151.9094 cm^3
• 极化性: 57.546074 Å^3
• 极化表面积: 243.12 Å^2
• 可自由旋转的化学键: 15
• 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