benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H30F3N5O7S2 — CID 57176601

About benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57176601) has the molecular formula C33H30F3N5O7S2 and a molecular weight of 729.76 g/mol. Its IUPAC name is benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57176601
• Molecular Formula: C33H30F3N5O7S2
• Molecular Weight: 729.76 g/mol
• Exact Mass: 729.15
• IUPAC Name: benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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(c4nnc(C(F)(F)F)s4)C3=O)C[S@](=O)[C@H]12
• InChI: InChI=1S/C33H30F3N5O7S2/c1-32(2,3)48-31(45)37-22-26(43)41-23(28(44)47-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19)21(17-50(46)27(22)41)16-20-14-15-40(25(20)42)30-39-38-29(49-30)33(34,35)36/h4-13,16,22,24,27H,14-15,17H2,1-3H3,(H,37,45)/t22-,27-,50+/m1/s1
• InChIKey: NGZYKJMJBGLDAB-QSWDWBGCSA-N
• XLogP: 4.63
• TPSA: 148.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57176601) is benzhydryl (5S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-3-[[2-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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(c4nnc(C(F)(F)F)s4)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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NGZYKJMJBGLDAB-QSWDWBGCSA-N. The full InChI is InChI=1S/C33H30F3N5O7S2/c1-32(2,3)48-31(45)37-22-26(43)41-23(28(44)47-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19)21(17-50(46)27(22)41)16-20-14-15-40(25(20)42)30-39-38-29(49-30)33(34,35)36/h4-13,16,22,24,27H,14-15,17H2,1-3H3,(H,37,45)/t22-,27-,50+/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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 729.76 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-ylidene]methyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57176601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).