Basic information
- Standard SMILES
CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)c(C)c1Cl- InChIKey
QGNDNVNGBCBVAO-PSXMRANNSA-N- Molecular formula
- C42H44ClN5O7S
- Average molar mass
- 798.3 g/mol
- Monoisotopic mass
- 797.2649976
Names & identifiers
- Preferred name
- (3R)-Methyl 2-(2-(4-chloro-3-(dibutylcarbamoyl)-5-methyl-1H-pyrazol-1-yl)-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
- IUPAC
- methyl (3R)-2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
Names & synonyms
SCHEMBL14149602QGNDNVNGBCBVAO-PSXMRANNSA-N(3R)-Methyl 2-(2-(4-chloro-3-(dibutylcarbamoyl)-5-methyl-1H-pyrazol-1-yl)-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Database identifiers
- PubChem CID
- 71086288
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,490
Related reactions
2 records
Compound notes
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