benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C57H57N7O10S3 — CID 139763158

About benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139763158) has the molecular formula C57H57N7O10S3 and a molecular weight of 1096.32 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139763158
• Molecular Formula: C57H57N7O10S3
• Molecular Weight: 1096.32 g/mol
• Exact Mass: 1095.33
• IUPAC Name: benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(=O)NCCSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(=O)OC(C)(C)C)n3)[C@H]2SC1
• InChI: InChI=1S/C57H57N7O10S3/c1-55(2,3)72-53(69)61-51(68)58-32-33-75-42-35-76-49-44(48(66)64(49)45(42)50(67)71-46(36-22-12-7-13-23-36)37-24-14-8-15-25-37)60-47(65)43(41-34-77-52(59-41)62-54(70)73-56(4,5)6)63-74-57(38-26-16-9-17-27-38,39-28-18-10-19-29-39)40-30-20-11-21-31-40/h7-31,34,44,46,49H,32-33,35H2,1-6H3,(H,60,65)(H,59,62,70)(H2,58,61,68,69)/b63-43-/t44?,49-/m1/s1
• InChIKey: JFRCNPBWHNNUOW-FXIRRRASSA-N
• XLogP: 10.11
• TPSA: 215.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.32
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139763158) is benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC(=O)NCCSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(=O)OC(C)(C)C)n3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JFRCNPBWHNNUOW-FXIRRRASSA-N. The full InChI is InChI=1S/C57H57N7O10S3/c1-55(2,3)72-53(69)61-51(68)58-32-33-75-42-35-76-49-44(48(66)64(49)45(42)50(67)71-46(36-22-12-7-13-23-36)37-24-14-8-15-25-37)60-47(65)43(41-34-77-52(59-41)62-54(70)73-56(4,5)6)63-74-57(38-26-16-9-17-27-38,39-28-18-10-19-29-39)40-30-20-11-21-31-40/h7-31,34,44,46,49H,32-33,35H2,1-6H3,(H,60,65)(H,59,62,70)(H2,58,61,68,69)/b63-43-/t44?,49-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1096.32 g/mol, XLogP of 10.11, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139763158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).