(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

• ChemBase编号: 215186
• 分子式: C34H36N4O4
• 平均质量: 564.67404
• 单一同位素质量: 564.27365565
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C34H36N4O4/c1-4-20(2)29(33(40)35-18-17-21-13-15-22(42-3)16-14-21)37-32(39)28-19-26-23-9-7-8-12-27(23)36-30(26)31-24-10-5-6-11-25(24)34(41)38(28)31/h5-16,20,28-29,31,36H,4,17-19H2,1-3H3,(H,35,40)(H,37,39)/t20?,28-,29-,31?/m0/s1
• InChIKey: QVEMDDRWOULVAQ-CBCONRIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide
• IUPAC传统名: (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

登记号

• PubChem SID: 164271096
• PubChem CID: 16405809

理论计算性质

• 摩尔折射率: 161.3144 cm^3
• 极化性: 63.117424 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.314255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6230383
• LogD (pH = 7.4): 4.6230335
• Log P: 4.6230383

分子性质

产品相关信息

• 简要说明: Rotamers, Diastereomers
• 分类: Derivatives & analogs of Natural Compounds