(4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C32H31N5O13S — CID 130263615

About (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 130263615) has the molecular formula C32H31N5O13S and a molecular weight of 725.69 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 130263615
• Molecular Formula: C32H31N5O13S
• Molecular Weight: 725.69 g/mol
• Exact Mass: 725.16
• IUPAC Name: (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@H]3CC(C(=O)N(C)C)N(C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)C12
• InChI: InChI=1S/C32H31N5O13S/c1-15-24-23(16(2)38)28(40)35(24)25(31(43)49-29(41)17-5-9-19(10-6-17)36(45)46)26(15)51-21-13-22(27(39)33(3)4)34(14-21)32(44)50-30(42)18-7-11-20(12-8-18)37(47)48/h5-12,15-16,21-24,38H,13-14H2,1-4H3/t15-,16-,21+,22?,23?,24?/m1/s1
• InChIKey: DYQIRTUTSWPIKY-GMIWQSCNSA-N
• XLogP: 2.50
• TPSA: 237.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.69
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 130263615) is (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@H]3CC(C(=O)N(C)C)N(C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)C12.

What is the InChIKey of (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DYQIRTUTSWPIKY-GMIWQSCNSA-N. The full InChI is InChI=1S/C32H31N5O13S/c1-15-24-23(16(2)38)28(40)35(24)25(31(43)49-29(41)17-5-9-19(10-6-17)36(45)46)26(15)51-21-13-22(27(39)33(3)4)34(14-21)32(44)50-30(42)18-7-11-20(12-8-18)37(47)48/h5-12,15-16,21-24,38H,13-14H2,1-4H3/t15-,16-,21+,22?,23?,24?/m1/s1.

What are the key properties of (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 725.69 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 130263615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).