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

C32H32N4O6S — CID 142681321

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

benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142681321) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142681321
• Molecular Formula: C32H32N4O6S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.20
• IUPAC Name: benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-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(CC#N)=C3\CCNC3=O)CS[C@H]12
• InChI: InChI=1S/C32H32N4O6S/c1-32(2,3)42-31(40)35-24-28(38)36-25(23(18-43-29(24)36)21(14-16-33)22-15-17-34-27(22)37)30(39)41-26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,24,26,29H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)/b22-21+/t24-,29-/m1/s1
• InChIKey: STVWBXUBXKYKKH-JTBAIYMOSA-N
• XLogP: 4.11
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.11
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)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142681321) is benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-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(CC#N)=C3\CCNC3=O)CS[C@H]12.

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

The InChIKey is STVWBXUBXKYKKH-JTBAIYMOSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-32(2,3)42-31(40)35-24-28(38)36-25(23(18-43-29(24)36)21(14-16-33)22-15-17-34-27(22)37)30(39)41-26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,24,26,29H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)/b22-21+/t24-,29-/m1/s1.

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

benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142681321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).