benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H39N3O5S2 — CID 139625170

About benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139625170) has the molecular formula C33H39N3O5S2 and a molecular weight of 621.83 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-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-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139625170
• Molecular Formula: C33H39N3O5S2
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.23
• IUPAC Name: benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN1CCC(S/C=C/C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3SC2)CC1
• InChI: InChI=1S/C33H39N3O5S2/c1-33(2,3)41-32(39)34-26-29(37)36-27(24(21-43-30(26)36)17-20-42-25-15-18-35(4)19-16-25)31(38)40-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17,20,25-26,28,30H,15-16,18-19,21H2,1-4H3,(H,34,39)/b20-17+/t26-,30-/m1/s1
• InChIKey: YHVXTAMVRKZKKN-RDTUECKUSA-N
• XLogP: 5.72
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-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-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139625170) is benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-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-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-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-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN1CCC(S/C=C/C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3SC2)CC1.

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

The InChIKey is YHVXTAMVRKZKKN-RDTUECKUSA-N. The full InChI is InChI=1S/C33H39N3O5S2/c1-33(2,3)41-32(39)34-26-29(37)36-27(24(21-43-30(26)36)17-20-42-25-15-18-35(4)19-16-25)31(38)40-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17,20,25-26,28,30H,15-16,18-19,21H2,1-4H3,(H,34,39)/b20-17+/t26-,30-/m1/s1.

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

benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-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 621.83 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-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 139625170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).