benzhydryl (6R)-3-(chloromethyl)-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

C54H50ClN5O7S2 — CID 131714025

About benzhydryl (6R)-3-(chloromethyl)-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-(chloromethyl)-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 131714025) has the molecular formula C54H50ClN5O7S2 and a molecular weight of 980.61 g/mol. Its IUPAC name is benzhydryl (6R)-3-(chloromethyl)-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-(chloromethyl)-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: 131714025
• Molecular Formula: C54H50ClN5O7S2
• Molecular Weight: 980.61 g/mol
• Exact Mass: 979.28
• IUPAC Name: benzhydryl (6R)-3-(chloromethyl)-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(CCl)CS[C@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCC1
• InChI: InChI=1S/C54H50ClN5O7S2/c1-52(2,3)66-50(64)53(30-19-31-53)67-59-42(41-34-69-51(56-41)58-54(38-24-13-6-14-25-38,39-26-15-7-16-27-39)40-28-17-8-18-29-40)46(61)57-43-47(62)60-44(37(32-55)33-68-48(43)60)49(63)65-45(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h4-18,20-29,34,43,45,48H,19,30-33H2,1-3H3,(H,56,58)(H,57,61)/b59-42+/t43?,48-/m1/s1
• InChIKey: UQDJLKGTIQLJEQ-JBPWFCJOSA-N
• XLogP: 9.76
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.61
LogP ≤ 5	9.76
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': '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-(chloromethyl)-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-(chloromethyl)-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 131714025) is benzhydryl (6R)-3-(chloromethyl)-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-(chloromethyl)-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-(chloromethyl)-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(CCl)CS[C@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCC1.

What is the InChIKey of benzhydryl (6R)-3-(chloromethyl)-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 UQDJLKGTIQLJEQ-JBPWFCJOSA-N. The full InChI is InChI=1S/C54H50ClN5O7S2/c1-52(2,3)66-50(64)53(30-19-31-53)67-59-42(41-34-69-51(56-41)58-54(38-24-13-6-14-25-38,39-26-15-7-16-27-39)40-28-17-8-18-29-40)46(61)57-43-47(62)60-44(37(32-55)33-68-48(43)60)49(63)65-45(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h4-18,20-29,34,43,45,48H,19,30-33H2,1-3H3,(H,56,58)(H,57,61)/b59-42+/t43?,48-/m1/s1.

What are the key properties of benzhydryl (6R)-3-(chloromethyl)-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-(chloromethyl)-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 980.61 g/mol, XLogP of 9.76, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(chloromethyl)-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 131714025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).