Basic information
- Standard SMILES
CC(C)CCc1ccccc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C1=O- InChIKey
NIEYNBHTSBZHRJ-RNXOBYDBSA-N- Molecular formula
- C29H39F2N3O4
- Average molar mass
- 531.6 g/mol
- Monoisotopic mass
- 531.29086306
Names & identifiers
- Preferred name
- 2-(S)-[2-(S)-Amino-3-(3,5-difluoro-phenyl)-1-(S)-hydroxy-propyl]-4-[2-(3-methyl-butyl)-phenyl]-3-oxo-piperazine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-[2-(3-methylbutyl)phenyl]-3-oxopiperazine-1-carboxylate
Names & synonyms
SCHEMBL4360221NIEYNBHTSBZHRJ-RNXOBYDBSA-N2-(S)-[2-(S)-Amino-3-(3,5-difluoro-phenyl)-1-(S)-hydroxy-propyl]-4-[2-(3-methyl -butyl)-phenyl]-3-oxo-piperazine-1-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 69015910
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 96.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 782
Related reactions
1 records
Compound notes
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