2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid

C54H41N7O11S2 — CID 131724903

About 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid

2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid (PubChem CID 131724903) has the molecular formula C54H41N7O11S2 and a molecular weight of 1028.09 g/mol. Its IUPAC name is 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid
• PubChem CID: 131724903
• Molecular Formula: C54H41N7O11S2
• Molecular Weight: 1028.09 g/mol
• Exact Mass: 1027.23
• IUPAC Name: 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid
• SMILES: O=C(O)CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C54H41N7O11S2/c62-44(63)31-71-58-45(42-33-74-53(55-42)57-54(38-20-10-3-11-21-38,39-22-12-4-13-23-39)40-24-14-5-15-25-40)49(64)56-46-50(65)59-47(52(66)72-48(35-16-6-1-7-17-35)36-18-8-2-9-19-36)37(32-73-51(46)59)27-26-34-28-29-41(60(67)68)30-43(34)61(69)70/h1-30,33,46,48,51H,31-32H2,(H,55,57)(H,56,64)(H,62,63)/t46?,51-/m1/s1
• InChIKey: AMZMXYKZOQMYKO-ZMZZGFFUSA-N
• XLogP: 8.87
• TPSA: 245.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.09
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid (CID 131724903) is 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid is O=C(O)CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid?

The InChIKey is AMZMXYKZOQMYKO-ZMZZGFFUSA-N. The full InChI is InChI=1S/C54H41N7O11S2/c62-44(63)31-71-58-45(42-33-74-53(55-42)57-54(38-20-10-3-11-21-38,39-22-12-4-13-23-39)40-24-14-5-15-25-40)49(64)56-46-50(65)59-47(52(66)72-48(35-16-6-1-7-17-35)36-18-8-2-9-19-36)37(32-73-51(46)59)27-26-34-28-29-41(60(67)68)30-43(34)61(69)70/h1-30,33,46,48,51H,31-32H2,(H,55,57)(H,56,64)(H,62,63)/t46?,51-/m1/s1.

What are the key properties of 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid?

2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid has a molecular weight of 1028.09 g/mol, XLogP of 8.87, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(6R)-2-benzhydryloxycarbonyl-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetic acid is sourced from PubChem (CID 131724903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).