Basic information
- Standard SMILES
CC(=O)S[C@H]1C[C@@H](C(=O)N2CCN(CCO)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1- InChIKey
JUPXNXQHDISUQA-OALUTQOASA-N- Molecular formula
- C21H28N4O7S
- Average molar mass
- 480.5 g/mol
Names & identifiers
- Preferred name
- (2S,4S)-4-acetylthio-2-[4-(2-hydroxyethyl)-1-piperazinylcarbonyl]-1-(4-nitrobenzyloxycarbonyl)pyrrolidine
- IUPAC
- (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
Names & synonyms
SCHEMBL8439555JUPXNXQHDISUQA-OALUTQOASA-N(2S,4S)-4-Acetylthio-2-[4-(2-hydroxyethyl)-1-piperazinylcarbonyl]-1-(4-nitrobenzyloxycarbonyl)-pyrrolidine(2S,4S)-4-acetylthio-2-[4-(2-hydroxyethyl)-1-piperazinylcarbonyl]-1-(4-nitrobenzyloxycarbonyl)pyrrolidine
Database identifiers
- PubChem CID
- 86752004
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 718
Related reactions
4 records
Compound notes
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