benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C56H52IN5O7S2 — CID 131714044

About benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131714044) has the molecular formula C56H52IN5O7S2 and a molecular weight of 1098.10 g/mol. Its IUPAC name is benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131714044
• Molecular Formula: C56H52IN5O7S2
• Molecular Weight: 1098.10 g/mol
• Exact Mass: 1097.24
• IUPAC Name: benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(O/N=C(/C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(C=CCI)CS[C@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCC1
• InChI: InChI=1S/C56H52IN5O7S2/c1-54(2,3)68-52(66)55(32-20-33-55)69-61-44(43-36-71-53(58-43)60-56(40-26-13-6-14-27-40,41-28-15-7-16-29-41)42-30-17-8-18-31-42)48(63)59-45-49(64)62-46(39(25-19-34-57)35-70-50(45)62)51(65)67-47(37-21-9-4-10-22-37)38-23-11-5-12-24-38/h4-19,21-31,36,45,47,50H,20,32-35H2,1-3H3,(H,58,60)(H,59,63)/b25-19?,61-44+/t45?,50-/m1/s1
• InChIKey: TVHHEZQNCUFAGE-ZYDMJPSOSA-N
• XLogP: 10.51
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.10
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131714044) is benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1(O/N=C(/C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(C=CCI)CS[C@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCC1.

What is the InChIKey of benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TVHHEZQNCUFAGE-ZYDMJPSOSA-N. The full InChI is InChI=1S/C56H52IN5O7S2/c1-54(2,3)68-52(66)55(32-20-33-55)69-61-44(43-36-71-53(58-43)60-56(40-26-13-6-14-27-40,41-28-15-7-16-29-41)42-30-17-8-18-31-42)48(63)59-45-49(64)62-46(39(25-19-34-57)35-70-50(45)62)51(65)67-47(37-21-9-4-10-22-37)38-23-11-5-12-24-38/h4-19,21-31,36,45,47,50H,20,32-35H2,1-3H3,(H,58,60)(H,59,63)/b25-19?,61-44+/t45?,50-/m1/s1.

What are the key properties of benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1098.10 g/mol, XLogP of 10.51, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(3-iodoprop-1-enyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131714044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).