[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide

C43H47IN3O6PS — CID 88802377

About [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide

[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide (PubChem CID 88802377) has the molecular formula C43H47IN3O6PS and a molecular weight of 891.81 g/mol. Its IUPAC name is [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
• PubChem CID: 88802377
• Molecular Formula: C43H47IN3O6PS
• Molecular Weight: 891.81 g/mol
• Exact Mass: 891.20
• IUPAC Name: [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]12)c1ccccc1.[I-]
• InChI: InChI=1S/C43H46N3O6PS.HI/c1-42(2,3)51-40(49)36-30(27-53(31-21-13-8-14-22-31,32-23-15-9-16-24-32)33-25-17-10-18-26-33)28-54-39-35(38(48)46(36)39)44-37(47)34(29-19-11-7-12-20-29)45-41(50)52-43(4,5)6;/h7-26,34-35,39H,27-28H2,1-6H3,(H-,44,45,47,50);1H/t34?,35-,39-;/m1./s1
• InChIKey: LZZBRJVWFKRIBU-GARSXOJQSA-N
• XLogP: 3.25
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	891.81
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

The IUPAC name of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide (CID 88802377) is [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide.

What is the SMILES notation for [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

The canonical SMILES for [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide is CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]12)c1ccccc1.[I-].

What is the InChIKey of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

The InChIKey is LZZBRJVWFKRIBU-GARSXOJQSA-N. The full InChI is InChI=1S/C43H46N3O6PS.HI/c1-42(2,3)51-40(49)36-30(27-53(31-21-13-8-14-22-31,32-23-15-9-16-24-32)33-25-17-10-18-26-33)28-54-39-35(38(48)46(36)39)44-37(47)34(29-19-11-7-12-20-29)45-41(50)52-43(4,5)6;/h7-26,34-35,39H,27-28H2,1-6H3,(H-,44,45,47,50);1H/t34?,35-,39-;/m1./s1.

What are the key properties of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide has a molecular weight of 891.81 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide is sourced from PubChem (CID 88802377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).