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

C71H60N8O7S4 — CID 54326549

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

benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54326549) has the molecular formula C71H60N8O7S4 and a molecular weight of 1265.58 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54326549
• Molecular Formula: C71H60N8O7S4
• Molecular Weight: 1265.58 g/mol
• Exact Mass: 1264.35
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(SCSc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)CS[C@@H]23)cs1
• InChI: InChI=1S/C71H60N8O7S4/c1-69(2,3)85-68(83)74-67-72-56(45-88-67)59(76-86-71(53-38-22-9-23-39-53,54-40-24-10-25-41-54)55-42-26-11-27-43-55)63(80)73-60-64(81)79-61(66(82)84-62(48-28-12-4-13-29-48)49-30-14-5-15-31-49)57(46-87-65(60)79)89-47-90-58-44-78(77-75-58)70(50-32-16-6-17-33-50,51-34-18-7-19-35-51)52-36-20-8-21-37-52/h4-45,60,62,65H,46-47H2,1-3H3,(H,73,80)(H,72,74,83)/t60-,65+/m1/s1
• InChIKey: SVIVNMOLPGJYGN-YAJAHIGHSA-N
• XLogP: 14.06
• TPSA: 179.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.58
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54326549) is benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(SCSc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)CS[C@@H]23)cs1.

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

The InChIKey is SVIVNMOLPGJYGN-YAJAHIGHSA-N. The full InChI is InChI=1S/C71H60N8O7S4/c1-69(2,3)85-68(83)74-67-72-56(45-88-67)59(76-86-71(53-38-22-9-23-39-53,54-40-24-10-25-41-54)55-42-26-11-27-43-55)63(80)73-60-64(81)79-61(66(82)84-62(48-28-12-4-13-29-48)49-30-14-5-15-31-49)57(46-87-65(60)79)89-47-90-58-44-78(77-75-58)70(50-32-16-6-17-33-50,51-34-18-7-19-35-51)52-36-20-8-21-37-52/h4-45,60,62,65H,46-47H2,1-3H3,(H,73,80)(H,72,74,83)/t60-,65+/m1/s1.

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

benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1265.58 g/mol, XLogP of 14.06, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(1-trityltriazol-4-yl)sulfanylmethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54326549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).