benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C42H41N3O9S2 — CID 57111297

About benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57111297) has the molecular formula C42H41N3O9S2 and a molecular weight of 795.94 g/mol. Its IUPAC name is benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57111297
• Molecular Formula: C42H41N3O9S2
• Molecular Weight: 795.94 g/mol
• Exact Mass: 795.23
• IUPAC Name: benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)C3SC2)cc1
• InChI: InChI=1S/C42H41N3O9S2/c1-27-20-22-32(23-21-27)56(50,51)52-25-24-31-26-55-39-34(43-37(46)33(28-14-8-5-9-15-28)44-41(49)54-42(2,3)4)38(47)45(39)35(31)40(48)53-36(29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-25,33-34,36,39H,26H2,1-4H3,(H,43,46)(H,44,49)
• InChIKey: HXQZXEBYYJNFHD-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.94
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57111297) is benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1ccc(S(=O)(=O)OC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)C3SC2)cc1.

What is the InChIKey of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HXQZXEBYYJNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O9S2/c1-27-20-22-32(23-21-27)56(50,51)52-25-24-31-26-55-39-34(43-37(46)33(28-14-8-5-9-15-28)44-41(49)54-42(2,3)4)38(47)45(39)35(31)40(48)53-36(29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-25,33-34,36,39H,26H2,1-4H3,(H,43,46)(H,44,49).

What are the key properties of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 795.94 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57111297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).