[2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium

C46H39N5O6PS2+ — CID 162060907

About [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium

[2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium (PubChem CID 162060907) has the molecular formula C46H39N5O6PS2+ and a molecular weight of 852.96 g/mol. Its IUPAC name is [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium.

Molecular Properties

• Compound Name: [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium
• PubChem CID: 162060907
• Molecular Formula: C46H39N5O6PS2+
• Molecular Weight: 852.96 g/mol
• Exact Mass: 852.21
• IUPAC Name: [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3ccccc3[P+](C)(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C46H38N5O6PS2/c1-56-50-38(36-28-60-46(48-36)47-29-52)42(53)49-39-43(54)51-40(45(55)57-41(30-17-7-3-8-18-30)31-19-9-4-10-20-31)35(27-59-44(39)51)34-25-15-16-26-37(34)58(2,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-26,28-29,39,41,44H,27H2,1-2H3,(H-,47,48,49,52,53)/p+1/t39?,44-/m1/s1
• InChIKey: YZVDLDJGQZHVQG-RIPKWIOXSA-O
• XLogP: 6.13
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium?

The IUPAC name of [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium (CID 162060907) is [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium.

What is the SMILES notation for [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium?

The canonical SMILES for [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3ccccc3[P+](C)(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium?

The InChIKey is YZVDLDJGQZHVQG-RIPKWIOXSA-O. The full InChI is InChI=1S/C46H38N5O6PS2/c1-56-50-38(36-28-60-46(48-36)47-29-52)42(53)49-39-43(54)51-40(45(55)57-41(30-17-7-3-8-18-30)31-19-9-4-10-20-31)35(27-59-44(39)51)34-25-15-16-26-37(34)58(2,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-26,28-29,39,41,44H,27H2,1-2H3,(H-,47,48,49,52,53)/p+1/t39?,44-/m1/s1.

What are the key properties of [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium?

[2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium has a molecular weight of 852.96 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6R)-2-benzhydryloxycarbonyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]phenyl]-methyl-diphenylphosphanium is sourced from PubChem (CID 162060907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).