benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H34N2O6S — CID 139650933

About benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139650933) has the molecular formula C34H34N2O6S and a molecular weight of 598.72 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-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-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139650933
• Molecular Formula: C34H34N2O6S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.21
• IUPAC Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-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=C\COc3ccccc3)CS[C@H]12
• InChI: InChI=1S/C34H34N2O6S/c1-34(2,3)42-33(39)35-27-30(37)36-28(25(22-43-31(27)36)18-13-21-40-26-19-11-6-12-20-26)32(38)41-29(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-20,27,29,31H,21-22H2,1-3H3,(H,35,39)/b18-13-/t27-,31-/m1/s1
• InChIKey: TWADYLHFZMNFNZ-KFAGCDEASA-N
• XLogP: 6.02
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-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-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139650933) is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-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-[(Z)-3-phenoxyprop-1-enyl]-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-[(Z)-3-phenoxyprop-1-enyl]-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=C\COc3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TWADYLHFZMNFNZ-KFAGCDEASA-N. The full InChI is InChI=1S/C34H34N2O6S/c1-34(2,3)42-33(39)35-27-30(37)36-28(25(22-43-31(27)36)18-13-21-40-26-19-11-6-12-20-26)32(38)41-29(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-20,27,29,31H,21-22H2,1-3H3,(H,35,39)/b18-13-/t27-,31-/m1/s1.

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

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 598.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139650933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).