(6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24ClN4O5S2+ — CID 154326876

About (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154326876) has the molecular formula C24H24ClN4O5S2+ and a molecular weight of 548.07 g/mol. Its IUPAC name is (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154326876
• Molecular Formula: C24H24ClN4O5S2+
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.09
• IUPAC Name: (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cccc(C(N)=O)c4)CS[C@H]23)c(C)cc1Cl
• InChI: InChI=1S/C24H23ClN4O5S2/c1-12-7-17(13(2)6-16(12)25)35-11-18(30)27-19-22(32)29-20(24(33)34)15(10-36-23(19)29)9-28-5-3-4-14(8-28)21(26)31/h3-8,19,23H,9-11H2,1-2H3,(H3-,26,27,30,31,33,34)/p+1/t19-,23-/m1/s1
• InChIKey: GYPYKEQTMRCLAF-AUSIDOKSSA-O
• XLogP: 1.87
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154326876) is (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cccc(C(N)=O)c4)CS[C@H]23)c(C)cc1Cl.

What is the InChIKey of (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GYPYKEQTMRCLAF-AUSIDOKSSA-O. The full InChI is InChI=1S/C24H23ClN4O5S2/c1-12-7-17(13(2)6-16(12)25)35-11-18(30)27-19-22(32)29-20(24(33)34)15(10-36-23(19)29)9-28-5-3-4-14(8-28)21(26)31/h3-8,19,23H,9-11H2,1-2H3,(H3-,26,27,30,31,33,34)/p+1/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.07 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154326876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).