Enmetazobactam

C₁₁H₁₄N₄O₅S — CID 23653540

About Enmetazobactam

Enmetazobactam (PubChem CID 23653540) has the molecular formula C₁₁H₁₄N₄O₅S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: Enmetazobactam
• PubChem CID: 23653540
• Molecular Formula: C₁₁H₁₄N₄O₅S
• Molecular Weight: 314.32 g/mol
• Exact Mass: 314.07
• IUPAC Name: (2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1
• InChI: InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1
• InChIKey: HFZITXBUTWITPT-YWVKMMECSA-N
• XLogP: -3.43
• TPSA: 116.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.32
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Enmetazobactam?

The IUPAC name of Enmetazobactam (CID 23653540) is (2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for Enmetazobactam?

The canonical SMILES for Enmetazobactam is C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1.

What is the InChIKey of Enmetazobactam?

The InChIKey is HFZITXBUTWITPT-YWVKMMECSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1.

What are the key properties of Enmetazobactam?

Enmetazobactam has a molecular weight of 314.32 g/mol, XLogP of -3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Enmetazobactam is sourced from PubChem (CID 23653540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23653540 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5809 — approved-drug record (CC BY-SA 4.0)

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