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

C36H36N4O6S — CID 67668943

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

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 67668943) has the molecular formula C36H36N4O6S and a molecular weight of 652.77 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 67668943
• Molecular Formula: C36H36N4O6S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.24
• IUPAC Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(Cc4ccccn4)C3=O)=CS[C@H]12
• InChI: InChI=1S/C36H36N4O6S/c1-36(2,3)46-35(44)38-28-32(42)40-29(34(43)45-30(23-12-6-4-7-13-23)24-14-8-5-9-15-24)26(22-47-33(28)40)20-25-17-19-39(31(25)41)21-27-16-10-11-18-37-27/h4-16,18,20,22,28-30,33H,17,19,21H2,1-3H3,(H,38,44)/t28-,29-,33-/m1/s1
• InChIKey: IUFQWQNMOJDSKG-GOGFDQBKSA-N
• XLogP: 5.13
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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 (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 67668943) is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(Cc4ccccn4)C3=O)=CS[C@H]12.

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

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

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

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 67668943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).