(6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N2O7S — CID 22794646

About (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794646) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794646
• Molecular Formula: C22H26N2O7S
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.15
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C22H26N2O7S/c1-3-4-10-31-22(23-17(26)11-15-8-6-5-7-9-15)20(29)24-18(19(27)28)16(12-30-14(2)25)13-32-21(22)24/h5-9,21H,3-4,10-13H2,1-2H3,(H,23,26)(H,27,28)/t21-,22+/m1/s1
• InChIKey: QHOWYDANXSXQSX-YADHBBJMSA-N
• XLogP: 1.68
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794646) is (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QHOWYDANXSXQSX-YADHBBJMSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-3-4-10-31-22(23-17(26)11-15-8-6-5-7-9-15)20(29)24-18(19(27)28)16(12-30-14(2)25)13-32-21(22)24/h5-9,21H,3-4,10-13H2,1-2H3,(H,23,26)(H,27,28)/t21-,22+/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 462.52 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-butoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).