Basic information
- Standard SMILES
Cn1cccc1C(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)SC(=O)c1ccccc1- InChIKey
TUPUZBXPIPFCKR-BHWOMJMDSA-N- Molecular formula
- C21H22N2O5S
- Average molar mass
- 414.5 g/mol
Names & identifiers
- Preferred name
- 1-[3-(Benzoylthio)-3-(1-methyl-2-pyrrolylcarbonyl)propionyl]-L-proline
- IUPAC
- (2S)-1-[3-benzoylsulfanyl-4-(1-methylpyrrol-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
Names & synonyms
SCHEMBL11229264TUPUZBXPIPFCKR-BHWOMJMDSA-N1-[3-(Benzoylthio)-3-(1-methyl-2-pyrrolylcarbonyl)propionyl]-L-proline
Database identifiers
- PubChem CID
- 54334698
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 649
Related reactions
4 records
Compound notes
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