Basic information
- CAS
124190-28-9- Standard SMILES
CC(O)C(C(=O)O)C1N=C(C(=O)O)C(SC2CNC(C(=O)N(C)C)C2)C1C- InChIKey
CDYPSIIDXKMBLV-UHFFFAOYSA-N- Molecular formula
- C17H27N3O6S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.16205676
Names & identifiers
- Preferred name
- 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
- IUPAC
- 2-(1-carboxy-2-hydroxypropyl)-4-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
- English name
- ICI 213689
- Molecular formula
- C17H27N3O6S
- Molecular weight
- 401.48
Names & synonyms
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acidDTXSID309247452-(1-Carboxy-2-hydroxypropyl)-4-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid2H-Pyrrole-2-acetic acid, 5-carboxy-4-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-3,4-dihydro-|A-[(1R)-hydroxyethyl]-3-methyl-, (|AS,2S,3R,4S)-ICI 213689Emixustat Impurity 1Meropenem Impurity 38Open Ring Metabolite MeropenemD6-Open ring metabolite Meropenem trifluoroacetate salt5-Carboxy-4-[[5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-3,4-dihydro-α-(1-hydroxyethyl)-3-methyl-2H-pyrrole-2-acetic acid2H-Pyrrole-2-acetic acid, 5-carboxy-4-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-3,4-dihydro-α-[(1R)-hydroxyethyl]-3-methyl-, (αS,2S,3R,4S)-
Database identifiers
- CAS
124190-28-9- PubChem CID
- 4074
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 640
Physicochemical properties
- Boiling point
- 678 · 678.0±65.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- solubility
- Methanol (Slightly), Water (Sparingly)
- form
- Solid
- pka
- -1.99 · -1.99±0.70(Predicted)
- color
- Light Orange to Brown
- Stability
- Hygroscopic
- FDA UNII
- 9 H9WBH911Y · 9H9WBH911Y
Chemistry & industry
Applications
UsesThe major metabolite of Meropenem (M225620) - a carbapenem antibiotic - in plasma and urine. This metabolite existed as a mixture of 1-pyrroline and its 2-pyrroline isomer, and the coexistence of the two isomers at equilibrium in aqueous solutions was observed by NMR.
Suppliers4 total
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
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Compound notes
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