benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C78H68F3N7O7S3 — CID 87515024

About benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87515024) has the molecular formula C78H68F3N7O7S3 and a molecular weight of 1368.64 g/mol. Its IUPAC name is benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 87515024
• Molecular Formula: C78H68F3N7O7S3
• Molecular Weight: 1368.64 g/mol
• Exact Mass: 1367.43
• IUPAC Name: benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCSCc1cnccc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)sc3C(F)(F)F)[C@H]2CC1
• InChI: InChI=1S/C78H68F3N7O7S3/c1-75(2,3)94-74(92)83-48-49-96-51-54-50-82-47-46-62(54)97-63-45-44-61-64(71(90)88(61)67(63)72(91)93-68(52-28-12-4-13-29-52)53-30-14-5-15-31-53)84-70(89)66(87-95-77(58-38-22-9-23-39-58,59-40-24-10-25-41-59)60-42-26-11-27-43-60)65-69(78(79,80)81)98-73(85-65)86-76(55-32-16-6-17-33-55,56-34-18-7-19-35-56)57-36-20-8-21-37-57/h4-43,46-47,50,61,64,68H,44-45,48-49,51H2,1-3H3,(H,83,92)(H,84,89)(H,85,86)/b87-66-/t61-,64+/m1/s1
• InChIKey: AREZFNRXEMTOIL-AGHQFNPSSA-N
• XLogP: 16.26
• TPSA: 173.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.64
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87515024) is benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NCCSCc1cnccc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)sc3C(F)(F)F)[C@H]2CC1.

What is the InChIKey of benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AREZFNRXEMTOIL-AGHQFNPSSA-N. The full InChI is InChI=1S/C78H68F3N7O7S3/c1-75(2,3)94-74(92)83-48-49-96-51-54-50-82-47-46-62(54)97-63-45-44-61-64(71(90)88(61)67(63)72(91)93-68(52-28-12-4-13-29-52)53-30-14-5-15-31-53)84-70(89)66(87-95-77(58-38-22-9-23-39-58,59-40-24-10-25-41-59)60-42-26-11-27-43-60)65-69(78(79,80)81)98-73(85-65)86-76(55-32-16-6-17-33-55,56-34-18-7-19-35-56)57-36-20-8-21-37-57/h4-43,46-47,50,61,64,68H,44-45,48-49,51H2,1-3H3,(H,83,92)(H,84,89)(H,85,86)/b87-66-/t61-,64+/m1/s1.

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

benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1368.64 g/mol, XLogP of 16.26, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87515024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).