[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide

C38H36BrN2O5PS — CID 88638590

About [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide

[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide (PubChem CID 88638590) has the molecular formula C38H36BrN2O5PS and a molecular weight of 743.66 g/mol. Its IUPAC name is [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
• PubChem CID: 88638590
• Molecular Formula: C38H36BrN2O5PS
• Molecular Weight: 743.66 g/mol
• Exact Mass: 742.13
• IUPAC Name: [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
• SMILES: CC(C)(C)OC(=O)C1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.[Br-]
• InChI: InChI=1S/C38H35N2O5PS.BrH/c1-38(2,3)45-36(43)33-30(37(44)47-35-32(34(42)40(33)35)39-31(41)24-26-16-8-4-9-17-26)25-46(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29;/h4-23,32,35H,24-25H2,1-3H3;1H/t32-,35-;/m1./s1
• InChIKey: MDGWXWRQRNQKFH-RHKXEJGYSA-N
• XLogP: 1.75
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.66
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide?

The IUPAC name of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide (CID 88638590) is [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide.

What is the SMILES notation for [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide?

The canonical SMILES for [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide is CC(C)(C)OC(=O)C1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.[Br-].

What is the InChIKey of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide?

The InChIKey is MDGWXWRQRNQKFH-RHKXEJGYSA-N. The full InChI is InChI=1S/C38H35N2O5PS.BrH/c1-38(2,3)45-36(43)33-30(37(44)47-35-32(34(42)40(33)35)39-31(41)24-26-16-8-4-9-17-26)25-46(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29;/h4-23,32,35H,24-25H2,1-3H3;1H/t32-,35-;/m1./s1.

What are the key properties of [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide?

[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide has a molecular weight of 743.66 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 88638590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).