(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 216126
• 分子式: C29H34N4O4S
• 平均质量: 534.66966
• 单一同位素质量: 534.23007659
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)Cc2c[nH]c3c2cccc3)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H34N4O4S/c1-16(2)23(15-34)32-25(35)22(13-17-14-30-21-12-8-7-9-18(17)21)31-26(36)24-29(3,4)38-28-20-11-6-5-10-19(20)27(37)33(24)28/h5-12,14,16,22-24,28,30,34H,13,15H2,1-4H3,(H,31,36)(H,32,35)/t22-,23+,24+,28?/m0/s1
• InChIKey: GNFSXCKJFKXYTD-JNXWTNLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(1H-indol-3-yl)propanamide

登记号

• PubChem SID: 164272036
• PubChem CID: 16406575

理论计算性质

• Acid pKa: 12.308484
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.1658628
• LogD (pH = 7.4): 3.165858
• Log P: 3.1658628
• 摩尔折射率: 147.8797 cm^3
• 极化性: 58.379734 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 8
• 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