HCID88231069

2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid edisylate

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;ethane-1,2-disulfonic acid

C41H57N5O12S2876.1 g/mol

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IDENTITY

结构与身份

标准SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C.O=S(=O)(O)CCS(=O)(=O)O
InChIKey: VGDMOYSUKYJGTC-UHFFFAOYSA-N
分子式: C41H57N5O12S2
平均分子量: 876.1 g/mol
单同位素质量: 875.34451462

COMPUTED

结构计算性质

已同步

极性表面积: 252 Å²
氢键供体: 4
氢键受体: 14
可旋转键: 16
重原子: 60
形式电荷: 0
复杂度: 1,410

ALIASES

名称与别名

共 3 条

SCHEMBL7976861VGDMOYSUKYJGTC-UHFFFAOYSA-N2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid edisylate

REACTIONS

参与反应

1 条

uspto-grants-1999_07 · 10.6084/m9.figshare.5104873.v1 · US05925661

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