Carbenicillin Disodium

C17H16N2Na2O6S — CID 20933

IUPACdisodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]
InChIInChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1
InChIKeyRTYJTGSCYUUYAL-YCAHSCEMSA-L
MW422.40 g/mol
LogP—
Rot. Bonds3

About Carbenicillin Disodium

Carbenicillin Disodium (PubChem CID 20933) has the molecular formula C17H16N2Na2O6S and a molecular weight of 422.40 g/mol. Its IUPAC name is disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound NameCarbenicillin Disodium
PubChem CID20933
Molecular FormulaC17H16N2Na2O6S
Molecular Weight422.40 g/mol
Exact Mass422.05
IUPAC Namedisodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]
InChIInChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1
InChIKeyRTYJTGSCYUUYAL-YCAHSCEMSA-L
XLogP—
TPSA155.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity634

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ampicillin
CID 6249
Penicillin G
CID 5904
Penicillins
CID 2349
Carbenicillin
CID 20824
Ampicillin Trihydrate
CID 23565
Penicillin G Sodium
CID 23668834
Penicillin G Potassium
CID 23664709
Ampicillin Sodium
CID 23663979
Picibanil
CID 640429
Penethamate hydriodide
CID 71796
Penamecillin
CID 10250769
Sulbenicillin Sodium
CID 443984

Frequently Asked Questions

What is the IUPAC name of Carbenicillin Disodium?
The IUPAC name of Carbenicillin Disodium (CID 20933) is disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for Carbenicillin Disodium?
The canonical SMILES for Carbenicillin Disodium is CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+].
What is the InChIKey of Carbenicillin Disodium?
The InChIKey is RTYJTGSCYUUYAL-YCAHSCEMSA-L. The full InChI is InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1.
What are the key properties of Carbenicillin Disodium?
Carbenicillin Disodium has a molecular weight of 422.40 g/mol, XLogP of not available, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Carbenicillin Disodium is sourced from PubChem (CID 20933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).