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

C33H33N3O5S — CID 67816471

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

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67816471) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-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]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67816471
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1ncccc1/C=C\C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C33H33N3O5S/c1-21-22(16-11-19-34-21)17-18-25-20-42-30-26(35-32(39)41-33(2,3)4)29(37)36(30)27(25)31(38)40-28(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-19,26,28,30H,20H2,1-4H3,(H,35,39)/b18-17-/t26-,30-/m1/s1
• InChIKey: UGKBRSXSCSVSTK-ZIIJLSLFSA-N
• XLogP: 5.80
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.80
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]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-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]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67816471) is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-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]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-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]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1ncccc1/C=C\C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2SC1.

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

The InChIKey is UGKBRSXSCSVSTK-ZIIJLSLFSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-21-22(16-11-19-34-21)17-18-25-20-42-30-26(35-32(39)41-33(2,3)4)29(37)36(30)27(25)31(38)40-28(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-19,26,28,30H,20H2,1-4H3,(H,35,39)/b18-17-/t26-,30-/m1/s1.

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

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 5.80, 7 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]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67816471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).