benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C54H44ClN7O6S3 — CID 131721385

About benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131721385) has the molecular formula C54H44ClN7O6S3 and a molecular weight of 1018.64 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131721385
• Molecular Formula: C54H44ClN7O6S3
• Molecular Weight: 1018.64 g/mol
• Exact Mass: 1017.22
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNc1nc(/C(=N\OC2C=CCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(SCc4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CS[C@H]23)c(Cl)s1
• InChI: InChI=1S/C54H44ClN7O6S3/c55-48-43(59-53(71-48)56-34-63)44(60-68-41-28-16-17-29-41)49(64)58-45-50(65)62-46(52(66)67-47(36-18-6-1-7-19-36)37-20-8-2-9-21-37)42(33-70-51(45)62)69-32-35-30-57-61(31-35)54(38-22-10-3-11-23-38,39-24-12-4-13-25-39)40-26-14-5-15-27-40/h1-16,18-28,30-31,34,41,45,47,51H,17,29,32-33H2,(H,58,64)(H,56,59,63)/b60-44+/t41?,45-,51-/m1/s1
• InChIKey: YOSWHJNJXFQMQS-PIKAHIRNSA-N
• XLogP: 9.72
• TPSA: 157.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.64
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131721385) is benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-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-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNc1nc(/C(=N\OC2C=CCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(SCc4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CS[C@H]23)c(Cl)s1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YOSWHJNJXFQMQS-PIKAHIRNSA-N. The full InChI is InChI=1S/C54H44ClN7O6S3/c55-48-43(59-53(71-48)56-34-63)44(60-68-41-28-16-17-29-41)49(64)58-45-50(65)62-46(52(66)67-47(36-18-6-1-7-19-36)37-20-8-2-9-21-37)42(33-70-51(45)62)69-32-35-30-57-61(31-35)54(38-22-10-3-11-23-38,39-24-12-4-13-25-39)40-26-14-5-15-27-40/h1-16,18-28,30-31,34,41,45,47,51H,17,29,32-33H2,(H,58,64)(H,56,59,63)/b60-44+/t41?,45-,51-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1018.64 g/mol, XLogP of 9.72, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(1-tritylpyrazol-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131721385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).