Carbenin

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Basic information

CAS: 138240-65-0
Standard SMILES: CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.O=C(O)CCNC(=O)c1ccccc1
InChIKey: JQWGVORAFCVYJN-TXVDJMPOSA-N
Molecular formula: C25H32N4O7S
Average molar mass: 532.6 g/mol
Monoisotopic mass: 532.19917036

Names & identifiers

Preferred name: Carbenin
IUPAC: 3-benzamidopropanoic acid;(5R,6S)-3-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Names & synonyms

CarbeninCarbenin (TN)SCHEMBL8195355CHEMBL3137686DTXSID50930040Panipenem and betamipron (JP18)D02509N-[Hydroxy(phenyl)methylidene]-beta-alanine--(5R,6S)-3-{[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (1/1)N-[Hydroxy(phenyl)methylidene]-beta-alanine--3-[(1-ethanimidoylpyrrolidin-3-yl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (1/1)

Database identifiers

CAS: 138240-65-0
PubChem CID: 115235
DTXSID: DTXSID50930040
ChEMBL: CHEMBL3137686

Properties

Computed structural properties

Topological polar surface area: 197 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 37
Formal charge: 0
Complexity: 815

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Compound notes

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