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

C24H24N4O7S — CID 70627949

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

(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70627949) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70627949
• Molecular Formula: C24H24N4O7S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.14
• IUPAC Name: (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C24H24N4O7S/c1-34-12-16-13-36-23-19(26-21(29)18(25)15-5-3-2-4-6-15)22(30)27(23)20(16)24(31)35-11-14-7-9-17(10-8-14)28(32)33/h2-10,18-19,23H,11-13,25H2,1H3,(H,26,29)/t18?,19?,23-/m0/s1
• InChIKey: WLDUFWHOTJEURW-XWEVFREBSA-N
• XLogP: 1.64
• TPSA: 154.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70627949) is (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1.

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

The InChIKey is WLDUFWHOTJEURW-XWEVFREBSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-34-12-16-13-36-23-19(26-21(29)18(25)15-5-3-2-4-6-15)22(30)27(23)20(16)24(31)35-11-14-7-9-17(10-8-14)28(32)33/h2-10,18-19,23H,11-13,25H2,1H3,(H,26,29)/t18?,19?,23-/m0/s1.

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

(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70627949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).