Basic information
- Standard SMILES
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1- InChIKey
LHDFIWUZFKJCBX-JHOUSYSJSA-N- Molecular formula
- C36H38ClN5O4S
- Average molar mass
- 672.2 g/mol
- Monoisotopic mass
- 671.2333036
Names & identifiers
- Preferred name
- n-{(1r)-1-[(4-Chlorophenyl)methyl]-2-oxo-2-[4-(2-{[benzylsulfonyl]amino}phenyl)piperazinyl]ethyl}((3s)(3-1,2,3,4-tetrahydroisoquinolyl))carboxamide
- IUPAC
- (3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Names & synonyms
CHEMBL180854SCHEMBL4519513LHDFIWUZFKJCBX-JHOUSYSJSA-NBDBM50162725(S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-oxo-2-[4-(2-phenylmethanesulfonylamino-phenyl)-piperazin-1-yl]-ethyl}-amiden-{(1r)-1-[(4-chlorophenyl)methyl]-2-oxo-2-[4-(2-{[benzylsulfonyl]amino}phenyl)piperazinyl]ethyl}((3s)(3-1,2,3,4-tetrahydroisoquinolyl))carboxamide
Database identifiers
- PubChem CID
- 10146483
- ChEMBL
CHEMBL180854
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
2 records
Compound notes
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