Benapenem

CAT: 0013-GTR19242591-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19242591-01Size:50 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 Number	1312953-83-5
PubChem CID	58326208
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 Formula	C22H28N4O7S2
Molecular Weight	524.6
XLogP	-2.5
Topological Polar Surface Area	213
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	35
Formal Charge	0
Complexity	1020

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

CAS: 1312953-83-5

CID: 58326208

Formula: C22H28N4O7S2

MW: 524.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	524.6
XLogP3	-2.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	524.13994159
Monoisotopic Mass	524.13994159
Topological Polar Surface Area	213 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T201993-01	Benapenem

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Chemical Information

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