phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C37H48N4O9S2Si — CID 70457886

About phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70457886) has the molecular formula C37H48N4O9S2Si and a molecular weight of 785.03 g/mol. Its IUPAC name is phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70457886
• Molecular Formula: C37H48N4O9S2Si
• Molecular Weight: 785.03 g/mol
• Exact Mass: 784.26
• IUPAC Name: phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H]1C(SC2CC(C(=O)N(C)C)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)=C(C(=O)OSc2ccccc2)N2C(=O)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]12
• InChI: InChI=1S/C37H48N4O9S2Si/c1-23-30-28(18-19-49-53(7,8)37(2,3)4)33(42)40(30)31(35(44)50-52-26-12-10-9-11-13-26)32(23)51-27-20-29(34(43)38(5)6)39(21-27)36(45)48-22-24-14-16-25(17-15-24)41(46)47/h9-17,23,27-30H,18-22H2,1-8H3/t23-,27?,28-,29?,30+/m0/s1
• InChIKey: JITVQRUIZJGQQU-NSJQGTEUSA-N
• XLogP: 6.85
• TPSA: 148.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.03
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70457886) is phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H]1C(SC2CC(C(=O)N(C)C)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)=C(C(=O)OSc2ccccc2)N2C(=O)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]12.

What is the InChIKey of phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is JITVQRUIZJGQQU-NSJQGTEUSA-N. The full InChI is InChI=1S/C37H48N4O9S2Si/c1-23-30-28(18-19-49-53(7,8)37(2,3)4)33(42)40(30)31(35(44)50-52-26-12-10-9-11-13-26)32(23)51-27-20-29(34(43)38(5)6)39(21-27)36(45)48-22-24-14-16-25(17-15-24)41(46)47/h9-17,23,27-30H,18-22H2,1-8H3/t23-,27?,28-,29?,30+/m0/s1.

What are the key properties of phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 785.03 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for phenylsulfanyl (4S,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).