3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid

C28H32N2O8SSi — CID 70436413

About 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid

3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid (PubChem CID 70436413) has the molecular formula C28H32N2O8SSi and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid
• PubChem CID: 70436413
• Molecular Formula: C28H32N2O8SSi
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.16
• IUPAC Name: 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cccc(C(=O)O)c3)S[C@H]12
• InChI: InChI=1S/C28H32N2O8SSi/c1-28(2,3)40(4,5)38-14-13-21-24(31)29-22(27(34)37-16-17-9-11-20(12-10-17)30(35)36)23(39-25(21)29)18-7-6-8-19(15-18)26(32)33/h6-12,15,21,25H,13-14,16H2,1-5H3,(H,32,33)/t21-,25+/m0/s1
• InChIKey: FZHPZABWHMZFKH-SQJMNOBHSA-N
• XLogP: 5.65
• TPSA: 136.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid?

The IUPAC name of 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid (CID 70436413) is 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid.

What is the SMILES notation for 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid?

The canonical SMILES for 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid is CC(C)(C)[Si](C)(C)OCC[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cccc(C(=O)O)c3)S[C@H]12.

What is the InChIKey of 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid?

The InChIKey is FZHPZABWHMZFKH-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H32N2O8SSi/c1-28(2,3)40(4,5)38-14-13-21-24(31)29-22(27(34)37-16-17-9-11-20(12-10-17)30(35)36)23(39-25(21)29)18-7-6-8-19(15-18)26(32)33/h6-12,15,21,25H,13-14,16H2,1-5H3,(H,32,33)/t21-,25+/m0/s1.

What are the key properties of 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid?

3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid has a molecular weight of 584.72 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid is sourced from PubChem (CID 70436413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).