(4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H21N3O7S — CID 56630216

About (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56630216) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 56630216
• Molecular Formula: C23H21N3O7S
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.11
• IUPAC Name: (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@@](=O)C1
• InChI: InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19,22H,11-13H2,1H3,(H,24,27)/t19-,22-,34+/m1/s1
• InChIKey: YUXVFVWGTIJWOE-HCALTAMKSA-N
• XLogP: 1.57
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56630216) is (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@@](=O)C1.

What is the InChIKey of (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YUXVFVWGTIJWOE-HCALTAMKSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19,22H,11-13H2,1H3,(H,24,27)/t19-,22-,34+/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56630216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).