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

C46H37N9O5S3 — CID 91282834

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

benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91282834) has the molecular formula C46H37N9O5S3 and a molecular weight of 892.06 g/mol. Its IUPAC name is benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91282834
• Molecular Formula: C46H37N9O5S3
• Molecular Weight: 892.06 g/mol
• Exact Mass: 891.21
• IUPAC Name: benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4nnc(N)s4)CC[C@H]23)ns1
• InChI: InChI=1S/C46H37N9O5S3/c47-43-50-39(54-63-43)36(53-60-46(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32)40(56)49-35-33-26-27-34(61-45-52-51-44(48)62-45)37(55(33)41(35)57)42(58)59-38(28-16-6-1-7-17-28)29-18-8-2-9-19-29/h1-25,33,35,38H,26-27H2,(H2,48,51)(H,49,56)(H2,47,50,54)/t33-,35+/m1/s1
• InChIKey: FRQCSBIBCLPGEB-OQBISYOISA-N
• XLogP: 7.09
• TPSA: 200.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.06
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91282834) is benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4nnc(N)s4)CC[C@H]23)ns1.

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

The InChIKey is FRQCSBIBCLPGEB-OQBISYOISA-N. The full InChI is InChI=1S/C46H37N9O5S3/c47-43-50-39(54-63-43)36(53-60-46(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32)40(56)49-35-33-26-27-34(61-45-52-51-44(48)62-45)37(55(33)41(35)57)42(58)59-38(28-16-6-1-7-17-28)29-18-8-2-9-19-29/h1-25,33,35,38H,26-27H2,(H2,48,51)(H,49,56)(H2,47,50,54)/t33-,35+/m1/s1.

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

benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 892.06 g/mol, XLogP of 7.09, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).