(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H25N5O6S — CID 57015589

About (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57015589) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57015589
• Molecular Formula: C25H25N5O6S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.15
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCc3cn4ncccc4n3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H25N5O6S/c1-14-21-20(15(2)31)24(32)29(21)22(25(33)36-13-16-5-7-18(8-6-16)30(34)35)23(14)37-11-9-17-12-28-19(27-17)4-3-10-26-28/h3-8,10,12,14-15,20-21,31H,9,11,13H2,1-2H3/t14-,15-,20-,21-/m1/s1
• InChIKey: MDRZAVSKTWGCMN-MXKXFIQMSA-N
• XLogP: 2.73
• TPSA: 140.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57015589) is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCc3cn4ncccc4n3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is MDRZAVSKTWGCMN-MXKXFIQMSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-14-21-20(15(2)31)24(32)29(21)22(25(33)36-13-16-5-7-18(8-6-16)30(34)35)23(14)37-11-9-17-12-28-19(27-17)4-3-10-26-28/h3-8,10,12,14-15,20-21,31H,9,11,13H2,1-2H3/t14-,15-,20-,21-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 523.57 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57015589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).