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

C53H48N6O8S3 — CID 139702104

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

benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139702104) has the molecular formula C53H48N6O8S3 and a molecular weight of 993.20 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139702104
• Molecular Formula: C53H48N6O8S3
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.27
• IUPAC Name: benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)N/C=C\SC1=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/C53H48N6O8S3/c1-34(60)54-30-31-68-41-33-69-48-43(47(62)59(48)44(41)49(63)65-45(35-20-10-5-11-21-35)36-22-12-6-13-23-36)56-46(61)42(40-32-70-50(55-40)57-51(64)66-52(2,3)4)58-67-53(37-24-14-7-15-25-37,38-26-16-8-17-27-38)39-28-18-9-19-29-39/h5-32,43,45,48H,33H2,1-4H3,(H,54,60)(H,56,61)(H,55,57,64)/b31-30-,58-42-/t43?,48-/m1/s1
• InChIKey: REAYCJNJFLTWEI-LRGCQBSLSA-N
• XLogP: 9.49
• TPSA: 177.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.20
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

The IUPAC name of benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139702104) is benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)N/C=C\SC1=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)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is REAYCJNJFLTWEI-LRGCQBSLSA-N. The full InChI is InChI=1S/C53H48N6O8S3/c1-34(60)54-30-31-68-41-33-69-48-43(47(62)59(48)44(41)49(63)65-45(35-20-10-5-11-21-35)36-22-12-6-13-23-36)56-46(61)42(40-32-70-50(55-40)57-51(64)66-52(2,3)4)58-67-53(37-24-14-7-15-25-37,38-26-16-8-17-27-38)39-28-18-9-19-29-39/h5-32,43,45,48H,33H2,1-4H3,(H,54,60)(H,56,61)(H,55,57,64)/b31-30-,58-42-/t43?,48-/m1/s1.

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

benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 993.20 g/mol, XLogP of 9.49, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139702104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).