(S,S)-3-[2-(7-trifluoromethyl-1-oxo-1H-isoquinolin-2-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic Acid
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Basic information
- Standard SMILES
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(C(F)(F)F)cc2c1=O- InChIKey
OUDBLWPHHJUIKZ-IRXDYDNUSA-N- Molecular formula
- C25H19F7N2O6
- Average molar mass
- 576.4 g/mol
- Monoisotopic mass
- 576.11313346
Names & identifiers
- Preferred name
- (S,S)-3-[2-(7-trifluoromethyl-1-oxo-1H-isoquinolin-2-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic Acid
- IUPAC
- (3S)-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Names & synonyms
(S,S)-3-[2-(7-trifluoromethyl-1-oxo-1H-isoquinolin-2-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic AcidSCHEMBL78310
Database identifiers
- PubChem CID
- 10257542
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 981
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Related reactions
2 records
Compound notes
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