benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C44H34N6O6S2 — CID 56949562

About benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56949562) has the molecular formula C44H34N6O6S2 and a molecular weight of 806.93 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 56949562
• Molecular Formula: C44H34N6O6S2
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.20
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(C=O)CS[C@H]23)ns1
• InChI: InChI=1S/C44H34N6O6S2/c45-43-47-38(49-58-43)34(48-56-44(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33)39(52)46-35-40(53)50-36(30(26-51)27-57-41(35)50)42(54)55-37(28-16-6-1-7-17-28)29-18-8-2-9-19-29/h1-26,35,37,41H,27H2,(H,46,52)(H2,45,47,49)/b48-34+/t35-,41-/m1/s1
• InChIKey: LNDYUBQJFIMLCX-FLYRLTPMSA-N
• XLogP: 6.02
• TPSA: 166.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56949562) is benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(C=O)CS[C@H]23)ns1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LNDYUBQJFIMLCX-FLYRLTPMSA-N. The full InChI is InChI=1S/C44H34N6O6S2/c45-43-47-38(49-58-43)34(48-56-44(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33)39(52)46-35-40(53)50-36(30(26-51)27-57-41(35)50)42(54)55-37(28-16-6-1-7-17-28)29-18-8-2-9-19-29/h1-26,35,37,41H,27H2,(H,46,52)(H2,45,47,49)/b48-34+/t35-,41-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 806.93 g/mol, XLogP of 6.02, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56949562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).