Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1- InChIKey
SPSMCLHCOYALCG-VHFKIGOXSA-N- Molecular formula
- C40H44ClN5O6S
- Average molar mass
- 758.3 g/mol
- Monoisotopic mass
- 757.270083
Names & identifiers
- Preferred name
- Tert-butyl 3-{n-[(1r)-1-[(4-chlorophenyl)methyl]-2-oxo-2-(4-{2-[(phenylsulfonyl)-amino]phenyl}piperazinyl)ethyl]carbamoyl}(3s)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
- IUPAC
- tert-butyl (3S)-3-[[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Names & synonyms
SCHEMBL4520804SPSMCLHCOYALCG-VHFKIGOXSA-Ntert-butyl 3-{n-[(1r)-1-[(4-chlorophenyl)methyl]-2-oxo-2-(4-{2-[(phenylsulfonyl)-amino]phenyl}piperazinyl)ethyl]carbamoyl}(3s)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
Database identifiers
- PubChem CID
- 69077217
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,350
Related reactions
2 records
Compound notes
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