(1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H22N2O9S2 — CID 70631498

About (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70631498) has the molecular formula C21H22N2O9S2 and a molecular weight of 510.55 g/mol. Its IUPAC name is (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70631498
• Molecular Formula: C21H22N2O9S2
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.08
• IUPAC Name: (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C(OC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)C(C)=O
• InChI: InChI=1S/C21H22N2O9S2/c1-10(24)17(21(29)30-3)32-20(28)16-12(8-31-11(2)25)9-34-19-15(18(27)23(16)19)22-14(26)7-13-5-4-6-33-13/h4-6,15,17,19H,7-9H2,1-3H3,(H,22,26)/t15-,17?,19-/m1/s1
• InChIKey: MUSZQOLNOFYWLI-WUKPUPCQSA-N
• XLogP: 0.18
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70631498) is (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C(OC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)C(C)=O.

What is the InChIKey of (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MUSZQOLNOFYWLI-WUKPUPCQSA-N. The full InChI is InChI=1S/C21H22N2O9S2/c1-10(24)17(21(29)30-3)32-20(28)16-12(8-31-11(2)25)9-34-19-15(18(27)23(16)19)22-14(26)7-13-5-4-6-33-13/h4-6,15,17,19H,7-9H2,1-3H3,(H,22,26)/t15-,17?,19-/m1/s1.

What are the key properties of (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 0.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70631498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).