benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H26N2O8S2 — CID 88818870

About benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88818870) has the molecular formula C30H26N2O8S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88818870
• Molecular Formula: C30H26N2O8S2
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.11
• IUPAC Name: benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(=O)OOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C30H26N2O8S2/c1-2-23(34)39-40-29(36)21-17-42-28-24(31-22(33)16-20-14-9-15-41-20)27(35)32(28)25(21)30(37)38-26(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,24,26,28H,2,16-17H2,1H3,(H,31,33)/t24?,28-/m1/s1
• InChIKey: ZJRQRNBYDAPUDZ-ITCMONMYSA-N
• XLogP: 3.69
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88818870) is benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(=O)OOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZJRQRNBYDAPUDZ-ITCMONMYSA-N. The full InChI is InChI=1S/C30H26N2O8S2/c1-2-23(34)39-40-29(36)21-17-42-28-24(31-22(33)16-20-14-9-15-41-20)27(35)32(28)25(21)30(37)38-26(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,24,26,28H,2,16-17H2,1H3,(H,31,33)/t24?,28-/m1/s1.

What are the key properties of benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88818870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).