(2S)-3-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]propanoic acid

• ChemBase编号: 209992
• 分子式: C24H29N5O6
• 平均质量: 483.51696
• 单一同位素质量: 483.21178367
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@H](C(=O)O)CC(=O)N)C
• InChI: InChI=1S/C24H29N5O6/c1-12(2)10-17(20(31)27-16(21(32)33)11-18(25)30)29-22(34)24(3)19-14(8-9-28(24)23(29)35)13-6-4-5-7-15(13)26-19/h4-7,12,16-17,26H,8-11H2,1-3H3,(H2,25,30)(H,27,31)(H,32,33)/t16-,17-,24-/m0/s1
• InChIKey: ZLEALXAMZLVLPX-UAVUOLJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]propanoic acid
• IUPAC传统名: (2S)-3-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]propanoic acid

登记号

• PubChem SID: 164265902
• PubChem CID: 16403059

理论计算性质

• Log P: 0.74056274
• 摩尔折射率: 123.5914 cm^3
• 极化性: 48.951107 Å^3
• 极化表面积: 165.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.5702348
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.183497
• LogD (pH = 7.4): -2.6126342

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds