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

C23H22N2O8S — CID 40878519

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

(6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 40878519) has the molecular formula C23H22N2O8S and a molecular weight of 486.50 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 40878519
• Molecular Formula: C23H22N2O8S
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.11
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4C)o3)[C@@H]2SC1
• InChI: InChI=1S/C23H22N2O8S/c1-12-5-3-4-6-16(12)32-10-15-7-8-17(33-15)20(27)24-18-21(28)25-19(23(29)30)14(9-31-13(2)26)11-34-22(18)25/h3-8,18,22H,9-11H2,1-2H3,(H,24,27)(H,29,30)/t18-,22+/m1/s1
• InChIKey: PESZUDCGCBVAIY-GCJKJVERSA-N
• XLogP: 2.08
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 40878519) is (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4C)o3)[C@@H]2SC1.

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

The InChIKey is PESZUDCGCBVAIY-GCJKJVERSA-N. The full InChI is InChI=1S/C23H22N2O8S/c1-12-5-3-4-6-16(12)32-10-15-7-8-17(33-15)20(27)24-18-21(28)25-19(23(29)30)14(9-31-13(2)26)11-34-22(18)25/h3-8,18,22H,9-11H2,1-2H3,(H,24,27)(H,29,30)/t18-,22+/m1/s1.

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

(6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 486.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 40878519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).