2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H31N3O7S — CID 20558348

About 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 20558348) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 20558348
• Molecular Formula: C25H31N3O7S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C)/C=C/C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)COc3ccccc3)C2SC1
• InChI: InChI=1S/C25H31N3O7S/c1-25(2,3)24(32)35-15-34-23(31)20-16(11-12-27(4)5)14-36-22-19(21(30)28(20)22)26-18(29)13-33-17-9-7-6-8-10-17/h6-12,19,22H,13-15H2,1-5H3,(H,26,29)/b12-11+
• InChIKey: SWIPHHQWAZTCBS-VAWYXSNFSA-N
• XLogP: 1.88
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 20558348) is 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C)/C=C/C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)COc3ccccc3)C2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SWIPHHQWAZTCBS-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-25(2,3)24(32)35-15-34-23(31)20-16(11-12-27(4)5)14-36-22-19(21(30)28(20)22)26-18(29)13-33-17-9-7-6-8-10-17/h6-12,19,22H,13-15H2,1-5H3,(H,26,29)/b12-11+.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 20558348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).