(4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C26H26N4O10S — CID 70489905

About (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70489905) has the molecular formula C26H26N4O10S and a molecular weight of 586.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 70489905
• Molecular Formula: C26H26N4O10S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.14
• IUPAC Name: (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC(=O)NC(=O)O[C@]1(C)CS[C@@H]2C(NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26N4O10S/c1-15(31)27-25(35)40-26(2)14-41-23-20(28-19(32)13-38-18-6-4-3-5-7-18)22(33)29(23)21(26)24(34)39-12-16-8-10-17(11-9-16)30(36)37/h3-11,20-21,23H,12-14H2,1-2H3,(H,28,32)(H,27,31,35)/t20?,21-,23+,26+/m0/s1
• InChIKey: WTENUPJGUPLMAM-YTXQTKKOSA-N
• XLogP: 1.52
• TPSA: 183.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70489905) is (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)NC(=O)O[C@]1(C)CS[C@@H]2C(NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is WTENUPJGUPLMAM-YTXQTKKOSA-N. The full InChI is InChI=1S/C26H26N4O10S/c1-15(31)27-25(35)40-26(2)14-41-23-20(28-19(32)13-38-18-6-4-3-5-7-18)22(33)29(23)21(26)24(34)39-12-16-8-10-17(11-9-16)30(36)37/h3-11,20-21,23H,12-14H2,1-2H3,(H,28,32)(H,27,31,35)/t20?,21-,23+,26+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

(4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 586.58 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70489905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).