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Cilastatin (ammonium salt)

CAT: 0804-HY-W743988-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W743988-01Size:10 mg
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Description
Cilastatin ammonium salt is an antibiotic that is relatively effective against Gram-positive cocci with a half-life of 3-4 h[1].
CAS Number
877674-82-3
UNSPSC
12352211
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/cilastatin-ammonium-salt.html
Smiles
O=C(/C(NC([C@@H]1C(C)(C1)C)=O)=C/CCCCSC[C@@H](C(O)=O)N)O.N
Molecular Formula
C16H29N3O5S
Molecular Weight
375.48
References & Citations
[1]Salmon-Rousseau A, et al. Comparative review of imipenem/cilastatin versus meropenem. Med Mal Infect. 2020 Jun;50 (4) :316-322.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 3

Chemical Information

CIlastatin ammonium salt
CAS Number877674-82-3
PubChem CID118798993
IUPAC Nameazanium (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
Molecular FormulaC16H29N3O5S
Molecular Weight375.5
Topological Polar Surface Area159
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count25
Formal Charge0
Complexity513
SMILES
CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)[O-])C.[NH4+]
InChI
InChI=1S/C16H26N2O5S.H3N/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);1H3/b12-6-;/t10-,11+;/m1./s1
InChIKey
PEHMSHKUJVYVPY-QBNHLFMHSA-N
Chemical Structure
2D Structure
2D structure of CIlastatin ammonium salt
CAS: 877674-82-3
CID: 118798993
Formula: C16H29N3O5S
MW: 375.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight375.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass375.18279221
Monoisotopic Mass375.18279221
Topological Polar Surface Area159 Ų
Heavy Atom Count25
Formal Charge0
Complexity513
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes