benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H35N3O7S2 — CID 67719843

About benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67719843) has the molecular formula C35H35N3O7S2 and a molecular weight of 673.81 g/mol. Its IUPAC name is benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67719843
• Molecular Formula: C35H35N3O7S2
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.19
• IUPAC Name: benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-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=C3CCN(Cc4cccs4)C3=O)C[S@](=O)[C@H]12
• InChI: InChI=1S/C35H35N3O7S2/c1-35(2,3)45-34(42)36-27-31(40)38-28(33(41)44-29(22-11-6-4-7-12-22)23-13-8-5-9-14-23)25(21-47(43)32(27)38)19-24-16-17-37(30(24)39)20-26-15-10-18-46-26/h4-15,18-19,27,29,32H,16-17,20-21H2,1-3H3,(H,36,42)/t27-,32-,47+/m1/s1
• InChIKey: PJDTUNZEMMXKSH-OXISZWEMSA-N
• XLogP: 4.82
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67719843) is benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-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=C3CCN(Cc4cccs4)C3=O)C[S@](=O)[C@H]12.

What is the InChIKey of benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PJDTUNZEMMXKSH-OXISZWEMSA-N. The full InChI is InChI=1S/C35H35N3O7S2/c1-35(2,3)45-34(42)36-27-31(40)38-28(33(41)44-29(22-11-6-4-7-12-22)23-13-8-5-9-14-23)25(21-47(43)32(27)38)19-24-16-17-37(30(24)39)20-26-15-10-18-46-26/h4-15,18-19,27,29,32H,16-17,20-21H2,1-3H3,(H,36,42)/t27-,32-,47+/m1/s1.

What are the key properties of benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 673.81 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67719843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).