(4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C31H28N6O7S — CID 54119937

About (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

(4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 54119937) has the molecular formula C31H28N6O7S and a molecular weight of 628.67 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 54119937
• Molecular Formula: C31H28N6O7S
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.17
• IUPAC Name: (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C[C@@](C(=O)OCc3ccc([N+](=O)[O-])cc3)(N3CCN(N=Cc4ccccc4)C3=O)S[C@H]12
• InChI: InChI=1S/C31H28N6O7S/c38-25(17-21-7-3-1-4-8-21)33-26-27(39)34-20-31(45-28(26)34,29(40)44-19-23-11-13-24(14-12-23)37(42)43)35-15-16-36(30(35)41)32-18-22-9-5-2-6-10-22/h1-14,18,26,28H,15-17,19-20H2,(H,33,38)/t26-,28-,31-/m1/s1
• InChIKey: NMYGWDOKANNHGR-GGKDAACMSA-N
• XLogP: 2.75
• TPSA: 154.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 54119937) is (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C[C@@](C(=O)OCc3ccc([N+](=O)[O-])cc3)(N3CCN(N=Cc4ccccc4)C3=O)S[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is NMYGWDOKANNHGR-GGKDAACMSA-N. The full InChI is InChI=1S/C31H28N6O7S/c38-25(17-21-7-3-1-4-8-21)33-26-27(39)34-20-31(45-28(26)34,29(40)44-19-23-11-13-24(14-12-23)37(42)43)35-15-16-36(30(35)41)32-18-22-9-5-2-6-10-22/h1-14,18,26,28H,15-17,19-20H2,(H,33,38)/t26-,28-,31-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

(4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 628.67 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 54119937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).