benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C34H27N3O9S — CID 59142476

About benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59142476) has the molecular formula C34H27N3O9S and a molecular weight of 653.67 g/mol. Its IUPAC name is benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 59142476
• Molecular Formula: C34H27N3O9S
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.15
• IUPAC Name: benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C(\C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccn3)[C@H]2S1(=O)=O
• InChI: InChI=1S/C34H27N3O9S/c1-34(2)29(33(40)46-28(21-11-5-3-6-12-21)22-13-7-4-8-14-22)36-30(38)27(31(36)47(34,43)44)26(25-15-9-10-20-35-25)32(39)45-24-18-16-23(17-19-24)37(41)42/h3-20,28-29,31H,1-2H3/b27-26+/t29-,31+/m0/s1
• InChIKey: FPHMSHDKHWHFRH-DPTHVMHXSA-N
• XLogP: 4.43
• TPSA: 163.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59142476) is benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C(\C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccn3)[C@H]2S1(=O)=O.

What is the InChIKey of benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FPHMSHDKHWHFRH-DPTHVMHXSA-N. The full InChI is InChI=1S/C34H27N3O9S/c1-34(2)29(33(40)46-28(21-11-5-3-6-12-21)22-13-7-4-8-14-22)36-30(38)27(31(36)47(34,43)44)26(25-15-9-10-20-35-25)32(39)45-24-18-16-23(17-19-24)37(41)42/h3-20,28-29,31H,1-2H3/b27-26+/t29-,31+/m0/s1.

What are the key properties of benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 653.67 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59142476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).