(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H32N2O7S4Si — CID 57323430

About (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57323430) has the molecular formula C25H32N2O7S4Si and a molecular weight of 628.89 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57323430
• Molecular Formula: C25H32N2O7S4Si
• Molecular Weight: 628.89 g/mol
• Exact Mass: 628.09
• IUPAC Name: (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCC3CSC(=O)S3)S[C@H]12
• InChI: InChI=1S/C25H32N2O7S4Si/c1-14(34-39(5,6)25(2,3)4)18-20(28)26-19(22(29)33-11-15-7-9-16(10-8-15)27(31)32)23(38-21(18)26)35-12-17-13-36-24(30)37-17/h7-10,14,17-18,21H,11-13H2,1-6H3/t14-,17?,18?,21-/m1/s1
• InChIKey: DAKFXVAWNVKJFG-OIUDLQCPSA-N
• XLogP: 6.45
• TPSA: 116.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.89
LogP ≤ 5	6.45
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57323430) is (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCC3CSC(=O)S3)S[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DAKFXVAWNVKJFG-OIUDLQCPSA-N. The full InChI is InChI=1S/C25H32N2O7S4Si/c1-14(34-39(5,6)25(2,3)4)18-20(28)26-19(22(29)33-11-15-7-9-16(10-8-15)27(31)32)23(38-21(18)26)35-12-17-13-36-24(30)37-17/h7-10,14,17-18,21H,11-13H2,1-6H3/t14-,17?,18?,21-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 628.89 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57323430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).