benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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

C67H59N5O9S3 — CID 139702187

About benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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)-5-benzhydryloxy-5-oxopent-1-enyl]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 139702187) has the molecular formula C67H59N5O9S3 and a molecular weight of 1174.44 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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)-5-benzhydryloxy-5-oxopent-1-enyl]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: 139702187
• Molecular Formula: C67H59N5O9S3
• Molecular Weight: 1174.44 g/mol
• Exact Mass: 1173.35
• IUPAC Name: benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(S/C=C\CCC(=O)OC(c4ccccc4)c4ccccc4)CS[C@H]23)cs1
• InChI: InChI=1S/C67H59N5O9S3/c1-66(2,3)80-65(77)70-64-68-52(43-84-64)55(71-81-67(49-35-19-8-20-36-49,50-37-21-9-22-38-50)51-39-23-10-24-40-51)60(74)69-56-61(75)72-57(63(76)79-59(47-31-15-6-16-32-47)48-33-17-7-18-34-48)53(44-83-62(56)72)82-42-26-25-41-54(73)78-58(45-27-11-4-12-28-45)46-29-13-5-14-30-46/h4-24,26-40,42-43,56,58-59,62H,25,41,44H2,1-3H3,(H,69,74)(H,68,70,77)/b42-26-,71-55-/t56?,62-/m1/s1
• InChIKey: DGESDFNNNWAMJS-SZXOCEFFSA-N
• XLogP: 13.51
• TPSA: 174.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.44
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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)-5-benzhydryloxy-5-oxopent-1-enyl]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 139702187) is benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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)-5-benzhydryloxy-5-oxopent-1-enyl]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)-5-benzhydryloxy-5-oxopent-1-enyl]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(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(S/C=C\CCC(=O)OC(c4ccccc4)c4ccccc4)CS[C@H]23)cs1.

What is the InChIKey of benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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 DGESDFNNNWAMJS-SZXOCEFFSA-N. The full InChI is InChI=1S/C67H59N5O9S3/c1-66(2,3)80-65(77)70-64-68-52(43-84-64)55(71-81-67(49-35-19-8-20-36-49,50-37-21-9-22-38-50)51-39-23-10-24-40-51)60(74)69-56-61(75)72-57(63(76)79-59(47-31-15-6-16-32-47)48-33-17-7-18-34-48)53(44-83-62(56)72)82-42-26-25-41-54(73)78-58(45-27-11-4-12-28-45)46-29-13-5-14-30-46/h4-24,26-40,42-43,56,58-59,62H,25,41,44H2,1-3H3,(H,69,74)(H,68,70,77)/b42-26-,71-55-/t56?,62-/m1/s1.

What are the key properties of benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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)-5-benzhydryloxy-5-oxopent-1-enyl]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 1174.44 g/mol, XLogP of 13.51, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(Z)-5-benzhydryloxy-5-oxopent-1-enyl]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 139702187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).