(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H41N5O10SSi — CID 140501631

About (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 140501631) has the molecular formula C29H41N5O10SSi and a molecular weight of 679.83 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 140501631
• Molecular Formula: C29H41N5O10SSi
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.23
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CCC[C@H]3C(=O)NS(N)(=O)=O)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H41N5O10SSi/c1-6-46(7-2,8-3)44-18(5)23-24-17(4)21(16-32-15-9-10-22(32)26(35)31-45(30,41)42)25(33(24)27(23)36)29(38)43-28(37)19-11-13-20(14-12-19)34(39)40/h11-14,17-18,22-24H,6-10,15-16H2,1-5H3,(H,31,35)(H2,30,41,42)/t17-,18+,22-,23+,24+/m0/s1
• InChIKey: IOMJKELEWQMPAZ-VWMIWKDOSA-N
• XLogP: 2.20
• TPSA: 208.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 140501631) is (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CCC[C@H]3C(=O)NS(N)(=O)=O)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is IOMJKELEWQMPAZ-VWMIWKDOSA-N. The full InChI is InChI=1S/C29H41N5O10SSi/c1-6-46(7-2,8-3)44-18(5)23-24-17(4)21(16-32-15-9-10-22(32)26(35)31-45(30,41)42)25(33(24)27(23)36)29(38)43-28(37)19-11-13-20(14-12-19)34(39)40/h11-14,17-18,22-24H,6-10,15-16H2,1-5H3,(H,31,35)(H2,30,41,42)/t17-,18+,22-,23+,24+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 679.83 g/mol, XLogP of 2.20, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 140501631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).