benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C58H56N8O8S — CID 89090926

About benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 89090926) has the molecular formula C58H56N8O8S and a molecular weight of 1025.20 g/mol. Its IUPAC name is benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 89090926
• Molecular Formula: C58H56N8O8S
• Molecular Weight: 1025.20 g/mol
• Exact Mass: 1024.39
• IUPAC Name: benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)/C(=N/OC(c5ccccc5)(c5ccccc5)c5ccccc5)c5nsc(N)n5)C4CC3)C2=O)C1
• InChI: InChI=1S/C58H56N8O8S/c1-57(2,3)73-56(71)64-33-32-44(36-64)65-34-31-40(52(65)68)35-39-29-30-45-46(53(69)66(45)48(39)54(70)72-49(37-19-9-4-10-20-37)38-21-11-5-12-22-38)60-51(67)47(50-61-55(59)75-63-50)62-74-58(41-23-13-6-14-24-41,42-25-15-7-16-26-42)43-27-17-8-18-28-43/h4-28,35,44-46,49H,29-34,36H2,1-3H3,(H,60,67)(H2,59,61,63)/b40-35+,62-47+
• InChIKey: VMPHFTSJBMYYID-TZJAITBVSA-N
• XLogP: 8.08
• TPSA: 198.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.20
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 89090926) is benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)/C(=N/OC(c5ccccc5)(c5ccccc5)c5ccccc5)c5nsc(N)n5)C4CC3)C2=O)C1.

What is the InChIKey of benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VMPHFTSJBMYYID-TZJAITBVSA-N. The full InChI is InChI=1S/C58H56N8O8S/c1-57(2,3)73-56(71)64-33-32-44(36-64)65-34-31-40(52(65)68)35-39-29-30-45-46(53(69)66(45)48(39)54(70)72-49(37-19-9-4-10-20-37)38-21-11-5-12-22-38)60-51(67)47(50-61-55(59)75-63-50)62-74-58(41-23-13-6-14-24-41,42-25-15-7-16-26-42)43-27-17-8-18-28-43/h4-28,35,44-46,49H,29-34,36H2,1-3H3,(H,60,67)(H2,59,61,63)/b40-35+,62-47+.

What are the key properties of benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1025.20 g/mol, XLogP of 8.08, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 89090926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).