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Basic information
- Standard SMILES
CC(=O)S[C@H]1C[C@@H](C(=O)Nc2cccc(-c3nnn[nH]3)c2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1- InChIKey
DHTSWYNMCTVJBM-OALUTQOASA-N- Molecular formula
- C22H21N7O6S
- Average molar mass
- 511.5 g/mol
- Monoisotopic mass
- 511.12740259
Names & identifiers
- Preferred name
- (2S,4S)-4-acetylthio-1-(4-nitrobenzyloxycarbonyl)-2-(3-(1H-tetrazol-5-yl)phenylcarbamoyl)pyrrolidine
- IUPAC
- (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[3-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
Names & synonyms
SCHEMBL8307044DHTSWYNMCTVJBM-OALUTQOASA-N(2S,4S)-4-acetylthio-1-(4-nitrobenzyloxycarbonyl)-2-(3-(1H-tetrazol-5-yl)phenylcarbamoyl)pyrrolidine
Database identifiers
- PubChem CID
- 57138132
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 821
Related reactions
1 records
Compound notes
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