Cefcapene

C₁₇H₁₉N₅O₆S₂ — CID 6436055

About Cefcapene

Cefcapene (PubChem CID 6436055) has the molecular formula C₁₇H₁₉N₅O₆S₂ and a molecular weight of 453.50 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: Cefcapene
• PubChem CID: 6436055
• Molecular Formula: C₁₇H₁₉N₅O₆S₂
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.08
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1
• InChIKey: HJJRIJDTIPFROI-NVKITGPLSA-N
• XLogP: 0.35
• TPSA: 177.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cefcapene?

The IUPAC name of Cefcapene (CID 6436055) is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for Cefcapene?

The canonical SMILES for Cefcapene is CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of Cefcapene?

The InChIKey is HJJRIJDTIPFROI-NVKITGPLSA-N. The full InChI is InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1.

What are the key properties of Cefcapene?

Cefcapene has a molecular weight of 453.50 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Cefcapene is sourced from PubChem (CID 6436055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6436055 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4159 — approved-drug record (CC BY-SA 4.0)

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