(2R)-3-methyl-2-[(2S)-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}pentanamido]butanoic acid

• ChemBase编号: 211571
• 分子式: C30H34N4O5
• 平均质量: 530.61476
• 单一同位素质量: 530.25292021
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H34N4O5/c1-5-16(4)24(28(36)32-23(15(2)3)30(38)39)33-27(35)22-14-20-17-10-8-9-13-21(17)31-25(20)26-18-11-6-7-12-19(18)29(37)34(22)26/h6-13,15-16,22-24,26,31H,5,14H2,1-4H3,(H,32,36)(H,33,35)(H,38,39)/t16?,22-,23+,24-,26?/m0/s1
• InChIKey: KNIMEWWMESSRKF-JWWZMYNMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-methyl-2-[(2S)-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}pentanamido]butanoic acid
• IUPAC传统名: (2R)-3-methyl-2-[(2S)-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}pentanamido]butanoic acid

登记号

• PubChem SID: 164267481
• PubChem CID: 16403945

理论计算性质

• Acid pKa: 3.9180527
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.1135173
• LogD (pH = 7.4): 0.49764264
• Log P: 3.701818
• 摩尔折射率: 145.0577 cm^3
• 极化性: 57.043182 Å^3
• 极化表面积: 131.6 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

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