(6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H22N2O7S2 — CID 88743706

About (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88743706) has the molecular formula C24H22N2O7S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88743706
• Molecular Formula: C24H22N2O7S2
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.09
• IUPAC Name: (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)Cc3ccccc3)c3cccs3)[C@H]2SC1
• InChI: InChI=1S/C24H22N2O7S2/c1-13(27)33-11-15-12-35-23-19(22(30)26(23)20(15)24(31)32)25-21(29)18(17-8-5-9-34-17)16(28)10-14-6-3-2-4-7-14/h2-9,18-19,23H,10-12H2,1H3,(H,25,29)(H,31,32)/t18?,19?,23-/m1/s1
• InChIKey: PPDBTUSLGVHRAA-MTNXOHHFSA-N
• XLogP: 1.95
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88743706) is (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)Cc3ccccc3)c3cccs3)[C@H]2SC1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PPDBTUSLGVHRAA-MTNXOHHFSA-N. The full InChI is InChI=1S/C24H22N2O7S2/c1-13(27)33-11-15-12-35-23-19(22(30)26(23)20(15)24(31)32)25-21(29)18(17-8-5-9-34-17)16(28)10-14-6-3-2-4-7-14/h2-9,18-19,23H,10-12H2,1H3,(H,25,29)(H,31,32)/t18?,19?,23-/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88743706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).