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

C30H42N4O8Si — CID 140611167

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

(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 140611167) has the molecular formula C30H42N4O8Si and a molecular weight of 614.77 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-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-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 140611167
• Molecular Formula: C30H42N4O8Si
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.28
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-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(CN3CC[C@H](C(=O)NC)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C30H42N4O8Si/c1-7-43(8-2,9-3)42-19(5)24-25-18(4)23(17-32-15-14-21(16-32)27(35)31-6)26(33(25)28(24)36)30(38)41-29(37)20-10-12-22(13-11-20)34(39)40/h10-13,18-19,21,24-25H,7-9,14-17H2,1-6H3,(H,31,35)/t18-,19+,21-,24+,25+/m0/s1
• InChIKey: BUOIULDSIMLMBV-HJBNWFOCSA-N
• XLogP: 3.49
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-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-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 140611167) is (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-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-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-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-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-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(CN3CC[C@H](C(=O)NC)C3)[C@H](C)[C@H]12.

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

The InChIKey is BUOIULDSIMLMBV-HJBNWFOCSA-N. The full InChI is InChI=1S/C30H42N4O8Si/c1-7-43(8-2,9-3)42-19(5)24-25-18(4)23(17-32-15-14-21(16-32)27(35)31-6)26(33(25)28(24)36)30(38)41-29(37)20-10-12-22(13-11-20)34(39)40/h10-13,18-19,21,24-25H,7-9,14-17H2,1-6H3,(H,31,35)/t18-,19+,21-,24+,25+/m0/s1.

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

(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 614.77 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 140611167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).