benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C57H56N7O8S2+ — CID 172919109

About benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172919109) has the molecular formula C57H56N7O8S2+ and a molecular weight of 1031.25 g/mol. Its IUPAC name is benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172919109
• Molecular Formula: C57H56N7O8S2+
• Molecular Weight: 1031.25 g/mol
• Exact Mass: 1030.36
• IUPAC Name: benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1cccn1CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2[S@@](=O)C1
• InChI: InChI=1S/C57H55N7O8S2/c1-55(2,3)71-53(68)56(4,5)72-61-45(44-36-73-54(58-44)60-57(41-27-16-9-17-28-41,42-29-18-10-19-30-42)43-31-20-11-21-32-43)49(65)59-46-50(66)64-47(40(37-74(69)51(46)64)35-63-34-22-33-62(63)6)52(67)70-48(38-23-12-7-13-24-38)39-25-14-8-15-26-39/h7-34,36,46,48,51H,35,37H2,1-6H3,(H-,58,59,60,65)/p+1/b61-45-/t46-,51-,74+/m1/s1
• InChIKey: AXUMWJBTOTVTKN-BQMCHIRHSA-O
• XLogP: 7.72
• TPSA: 174.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.25
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172919109) is benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1cccn1CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2[S@@](=O)C1.

What is the InChIKey of benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AXUMWJBTOTVTKN-BQMCHIRHSA-O. The full InChI is InChI=1S/C57H55N7O8S2/c1-55(2,3)71-53(68)56(4,5)72-61-45(44-36-73-54(58-44)60-57(41-27-16-9-17-28-41,42-29-18-10-19-30-42)43-31-20-11-21-32-43)49(65)59-46-50(66)64-47(40(37-74(69)51(46)64)35-63-34-22-33-62(63)6)52(67)70-48(38-23-12-7-13-24-38)39-25-14-8-15-26-39/h7-34,36,46,48,51H,35,37H2,1-6H3,(H-,58,59,60,65)/p+1/b61-45-/t46-,51-,74+/m1/s1.

What are the key properties of benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1031.25 g/mol, XLogP of 7.72, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (5S,6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172919109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).