benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H36N4O6S — CID 67667237

About benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67667237) has the molecular formula C36H36N4O6S and a molecular weight of 652.77 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67667237
• Molecular Formula: C36H36N4O6S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.24
• IUPAC Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(Cc3ccncc3)=C3CCNC3=O)CS[C@H]12
• InChI: InChI=1S/C36H36N4O6S/c1-36(2,3)46-35(44)39-28-32(42)40-29(34(43)45-30(23-10-6-4-7-11-23)24-12-8-5-9-13-24)27(21-47-33(28)40)26(25-16-19-38-31(25)41)20-22-14-17-37-18-15-22/h4-15,17-18,28,30,33H,16,19-21H2,1-3H3,(H,38,41)(H,39,44)/t28-,33-/m1/s1
• InChIKey: ALCKGUHMGTWSDB-LHXZUMEBSA-N
• XLogP: 4.84
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67667237) is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(Cc3ccncc3)=C3CCNC3=O)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ALCKGUHMGTWSDB-LHXZUMEBSA-N. The full InChI is InChI=1S/C36H36N4O6S/c1-36(2,3)46-35(44)39-28-32(42)40-29(34(43)45-30(23-10-6-4-7-11-23)24-12-8-5-9-13-24)27(21-47-33(28)40)26(25-16-19-38-31(25)41)20-22-14-17-37-18-15-22/h4-15,17-18,28,30,33H,16,19-21H2,1-3H3,(H,38,41)(H,39,44)/t28-,33-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67667237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).