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Benapenem

CAT: 0013-GTR19242591-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242591-02Size:10 mg
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Description
Benapenem is a broad-spectrum carbapenem antibiotic currently in clinical trials for intravenous treatment of urinary tract infections. It is used in research to study its in vitro antibacterial activity and in vivo efficacy models against multidrug-resistant pathogens.
CAS Number
1312953-83-5
Field of Research
Infectious Disease & Virology
Smiles
C (O) (=O) C=1N2[C@@] ([C@@] ([C@@H] (C) O) (C2=O) [H]) ([C@@H] (C) C1S[C@H]3C[C@@H] (C (NCC4=CC=C (S (N) (=O) =O) C=C4) =O) NC3) [H]
Molecular Formula
C22H28N4O7S2
Molecular Weight
524.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benapenem

Benapenem is under investigation in clinical trial NCT04505683 (A Study to Assess Efficacy and Safety Intravenous Benapenem in Patients With Complicated Urinary Tract Infection (Cuti) or Acute Pyelonephritis (AP)).

CAS Number1312953-83-5
PubChem CID58326208
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylphenyl)methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular FormulaC22H28N4O7S2
Molecular Weight524.6
XLogP-2.5
Topological Polar Surface Area213
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity1020
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NCC4=CC=C(C=C4)S(=O)(=O)N)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C22H28N4O7S2/c1-10-17-16(11(2)27)21(29)26(17)18(22(30)31)19(10)34-13-7-15(24-9-13)20(28)25-8-12-3-5-14(6-4-12)35(23,32)33/h3-6,10-11,13,15-17,24,27H,7-9H2,1-2H3,(H,25,28)(H,30,31)(H2,23,32,33)/t10-,11-,13+,15+,16-,17-/m1/s1
InChIKey
JNSMRGMLNPEWLR-PDCLSYJBSA-N
Chemical Structure
2D Structure
2D structure of Benapenem
CAS: 1312953-83-5
CID: 58326208
Formula: C22H28N4O7S2
MW: 524.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.6
XLogP3-2.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass524.13994159
Monoisotopic Mass524.13994159
Topological Polar Surface Area213 Ų
Heavy Atom Count35
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T201993-01Benapenem

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