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

C34H36N4O7S2 — CID 139680358

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

benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680358) has the molecular formula C34H36N4O7S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-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-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139680358
• Molecular Formula: C34H36N4O7S2
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.20
• IUPAC Name: benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)c1ccc(SCCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3SC2)nn1
• InChI: InChI=1S/C34H36N4O7S2/c1-5-43-31(40)24-16-17-25(37-36-24)46-19-18-23-20-47-30-26(35-33(42)45-34(2,3)4)29(39)38(30)27(23)32(41)44-28(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,26,28,30H,5,18-20H2,1-4H3,(H,35,42)/t26-,30-/m1/s1
• InChIKey: KLSKWPLAIHMCCI-PDDLMNHVSA-N
• XLogP: 5.53
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-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-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680358) is benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-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-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-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-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)c1ccc(SCCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3SC2)nn1.

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

The InChIKey is KLSKWPLAIHMCCI-PDDLMNHVSA-N. The full InChI is InChI=1S/C34H36N4O7S2/c1-5-43-31(40)24-16-17-25(37-36-24)46-19-18-23-20-47-30-26(35-33(42)45-34(2,3)4)29(39)38(30)27(23)32(41)44-28(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,26,28,30H,5,18-20H2,1-4H3,(H,35,42)/t26-,30-/m1/s1.

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

benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-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 676.82 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[2-(6-ethoxycarbonylpyridazin-3-yl)sulfanylethyl]-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 139680358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).