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

• ChemBase编号: 215023
• 分子式: C29H33N5O6S
• 平均质量: 579.66722
• 单一同位素质量: 579.2151548
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[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
• InChI: InChI=1S/C29H33N5O6S/c1-16(2)24(26(36)31-22(28(38)39)12-13-41-3)33-25(35)23(14-17-15-30-20-10-6-4-8-18(17)20)34-27(37)19-9-5-7-11-21(19)32-29(34)40/h4-11,15-16,22-24,30H,12-14H2,1-3H3,(H,31,36)(H,32,40)(H,33,35)(H,38,39)/t22-,23-,24-/m0/s1
• InChIKey: YHKDSPRTUGLEPQ-HJOGWXRNSA-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]-4-(methylsulfanyl)butanoic 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]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164270933
• PubChem CID: 16405672

理论计算性质

• Acid pKa: 3.8755136
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 2.2590394
• LogD (pH = 7.4): 0.66222656
• Log P: 3.8883452
• 摩尔折射率: 155.6359 cm^3
• 极化性: 60.226357 Å^3
• 极化表面积: 160.7 Å^2
• 可自由旋转的化学键: 12
• 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