Synonyms
Status
Molecule Category Free-form
UNII 492M3I304T
EPA CompTox DTXSID80635293

Structure

InChI Key NBPVNGWRLGHULH-JKOUTOBWSA-N
Smiles CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChI
InChI=1S/C19H27NO7S3/c1-4-11(5-2)17(23)26-9-27-18(24)14-19(28-12-6-7-30(25)8-12)29-16-13(10(3)21)15(22)20(14)16/h10-13,16,21H,4-9H2,1-3H3/t10-,12+,13+,16-,30?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27NO7S3
Molecular Weight 477.63
AlogP 1.8
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 110.21
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed PubMed

Related Entries

Cross References

Resources Reference
CAS NUMBER 1000296-70-7
ChEMBL CHEMBL4594246
FDA SRS 492M3I304T
PubChem 23642298
SureChEMBL SCHEMBL22338479