(2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-methylpentanoic acid

• ChemBase编号: 215680
• 分子式: C30H35N5O6
• 平均质量: 561.6288
• 单一同位素质量: 561.25873387
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C30H35N5O6/c1-5-17(4)25(29(39)40)34-27(37)24(16(2)3)33-26(36)23(14-18-15-31-21-12-8-6-10-19(18)21)35-28(38)20-11-7-9-13-22(20)32-30(35)41/h6-13,15-17,23-25,31H,5,14H2,1-4H3,(H,32,41)(H,33,36)(H,34,37)(H,39,40)/t17?,23-,24-,25-/m0/s1
• InChIKey: WEBDYYQPNJARBQ-SVPKYYDDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271590
• PubChem CID: 16406245

理论计算性质

• 极化表面积: 160.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 3.9615417
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 3.0225418
• LogD (pH = 7.4): 1.3882208
• Log P: 4.5689807
• 摩尔折射率: 152.1438 cm^3
• 极化性: 58.998444 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds