(2S)-3-hydroxy-2-[(2S)-4-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: 213056
• 分子式: C29H32N4O6
• 平均质量: 532.58758
• 单一同位素质量: 532.23218476
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H32N4O6/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39)/t15?,21-,22-,23-,25?/m0/s1
• InChIKey: QVWRFGLEXKHDDK-PGNVVWIISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-[(2S)-4-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: (2S)-3-hydroxy-2-[(2S)-4-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: 164268966
• PubChem CID: 16404827

理论计算性质

• Acid pKa: 3.7365837
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.34257156
• LogD (pH = 7.4): -1.1843355
• Log P: 2.1060343
• 摩尔折射率: 142.1016 cm^3
• 极化性: 55.840645 Å^3
• 极化表面积: 151.83 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