benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C55H55N6O6S2+ — CID 54552655

About benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 54552655) has the molecular formula C55H55N6O6S2+ and a molecular weight of 960.22 g/mol. Its IUPAC name is benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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: 54552655
• Molecular Formula: C55H55N6O6S2+
• Molecular Weight: 960.22 g/mol
• Exact Mass: 959.36
• IUPAC Name: benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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: C[N+]1(CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC4CCCCO4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@@H]3SC2)CCCC1
• InChI: InChI=1S/C55H54N6O6S2/c1-61(32-18-19-33-61)35-40-36-68-52-47(51(63)60(52)48(40)53(64)66-49(38-21-7-2-8-22-38)39-23-9-3-10-24-39)57-50(62)46(59-67-45-31-17-20-34-65-45)44-37-69-54(56-44)58-55(41-25-11-4-12-26-41,42-27-13-5-14-28-42)43-29-15-6-16-30-43/h2-16,21-30,37,45,47,49,52H,17-20,31-36H2,1H3,(H-,56,57,58,62)/p+1/t45?,47?,52-/m0/s1
• InChIKey: ZKZMXHAWOALSNC-MYMOMEKESA-O
• XLogP: 9.02
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.22
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 54552655) is benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 C[N+]1(CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC4CCCCO4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@@H]3SC2)CCCC1.

What is the InChIKey of benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 ZKZMXHAWOALSNC-MYMOMEKESA-O. The full InChI is InChI=1S/C55H54N6O6S2/c1-61(32-18-19-33-61)35-40-36-68-52-47(51(63)60(52)48(40)53(64)66-49(38-21-7-2-8-22-38)39-23-9-3-10-24-39)57-50(62)46(59-67-45-31-17-20-34-65-45)44-37-69-54(56-44)58-55(41-25-11-4-12-26-41,42-27-13-5-14-28-42)43-29-15-6-16-30-43/h2-16,21-30,37,45,47,49,52H,17-20,31-36H2,1H3,(H-,56,57,58,62)/p+1/t45?,47?,52-/m0/s1.

What are the key properties of benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 960.22 g/mol, XLogP of 9.02, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-7-[[2-(oxan-2-yloxyimino)-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 54552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).