(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H23N3O11S — CID 150533723

About (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 150533723) has the molecular formula C27H23N3O11S and a molecular weight of 597.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 150533723
• Molecular Formula: C27H23N3O11S
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.11
• IUPAC Name: (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1=COC=O
• InChI: InChI=1S/C27H23N3O11S/c1-16(32)39-12-20-21(13-38-15-31)42-26-23(28-22(33)14-40-19-5-3-2-4-6-19)25(34)29(26)24(20)27(35)41-11-17-7-9-18(10-8-17)30(36)37/h2-10,13,15,23,26H,11-12,14H2,1H3,(H,28,33)/t23?,26-/m1/s1
• InChIKey: IEJTYXGOZUORKH-ANWICMFUSA-N
• XLogP: 1.95
• TPSA: 180.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 150533723) is (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1=COC=O.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IEJTYXGOZUORKH-ANWICMFUSA-N. The full InChI is InChI=1S/C27H23N3O11S/c1-16(32)39-12-20-21(13-38-15-31)42-26-23(28-22(33)14-40-19-5-3-2-4-6-19)25(34)29(26)24(20)27(35)41-11-17-7-9-18(10-8-17)30(36)37/h2-10,13,15,23,26H,11-12,14H2,1H3,(H,28,33)/t23?,26-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 597.56 g/mol, XLogP of 1.95, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 150533723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).