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

C54H52N6O7S3 — CID 139763154

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

O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139763154) has the molecular formula C54H52N6O7S3 and a molecular weight of 993.25 g/mol. Its IUPAC name is O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139763154
• Molecular Formula: C54H52N6O7S3
• Molecular Weight: 993.25 g/mol
• Exact Mass: 992.31
• IUPAC Name: O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: CCC(=O)NCCC1=C(C(=S)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/C54H52N6O7S3/c1-5-42(61)55-32-31-37-33-69-49-44(48(63)60(49)45(37)50(68)65-46(35-21-11-6-12-22-35)36-23-13-7-14-24-36)57-47(62)43(41-34-70-51(56-41)58-52(64)66-53(2,3)4)59-67-54(38-25-15-8-16-26-38,39-27-17-9-18-28-39)40-29-19-10-20-30-40/h6-30,34,44,46,49H,5,31-33H2,1-4H3,(H,55,61)(H,57,62)(H,56,58,64)/b59-43-/t44?,49-/m1/s1
• InChIKey: DERASCIOAZTFIO-GXWYWCRKSA-N
• XLogP: 9.91
• TPSA: 160.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.25
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The IUPAC name of O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139763154) is O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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

The canonical SMILES for O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is CCC(=O)NCCC1=C(C(=S)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 O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is DERASCIOAZTFIO-GXWYWCRKSA-N. The full InChI is InChI=1S/C54H52N6O7S3/c1-5-42(61)55-32-31-37-33-69-49-44(48(63)60(49)45(37)50(68)65-46(35-21-11-6-12-22-35)36-23-13-7-14-24-36)57-47(62)43(41-34-70-51(56-41)58-52(64)66-53(2,3)4)59-67-54(38-25-15-8-16-26-38,39-27-17-9-18-28-39)40-29-19-10-20-30-40/h6-30,34,44,46,49H,5,31-33H2,1-4H3,(H,55,61)(H,57,62)(H,56,58,64)/b59-43-/t44?,49-/m1/s1.

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

O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 993.25 g/mol, XLogP of 9.91, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139763154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).