2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid edisylate
Basic information
- Standard 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- Molecular formula
- C41H57N5O12S2
- Average molar mass
- 876.1 g/mol
- Monoisotopic mass
- 875.34451462
Names & identifiers
- Preferred name
- 2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid edisylate
- IUPAC
- 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
Names & synonyms
SCHEMBL7976861VGDMOYSUKYJGTC-UHFFFAOYSA-N2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid edisylate
Database identifiers
- PubChem CID
- 88231069
Properties
Computed structural properties
- Topological polar surface area
- 252 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 16
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,410
Related reactions
1 records
Compound notes
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