benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate

C36H34N2O9S2 — CID 70559729

About benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate

benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate (PubChem CID 70559729) has the molecular formula C36H34N2O9S2 and a molecular weight of 702.81 g/mol. Its IUPAC name is benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
• PubChem CID: 70559729
• Molecular Formula: C36H34N2O9S2
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.17
• IUPAC Name: benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
• SMILES: CO/C(C)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SS(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C36H34N2O9S2/c1-24(44-2)32(36(41)47-33(25-15-7-4-8-16-25)26-17-9-5-10-18-26)38-34(40)31(37-30(39)23-46-27-19-11-6-12-20-27)35(38)48-49(42,43)29-22-14-13-21-28(29)45-3/h4-22,31,33,35H,23H2,1-3H3,(H,37,39)/b32-24+
• InChIKey: NGLVXYYCQYRADZ-FEZSWGLMSA-N
• XLogP: 5.06
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The IUPAC name of benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate (CID 70559729) is benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate.

What is the SMILES notation for benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The canonical SMILES for benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate is CO/C(C)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SS(=O)(=O)c1ccccc1OC.

What is the InChIKey of benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The InChIKey is NGLVXYYCQYRADZ-FEZSWGLMSA-N. The full InChI is InChI=1S/C36H34N2O9S2/c1-24(44-2)32(36(41)47-33(25-15-7-4-8-16-25)26-17-9-5-10-18-26)38-34(40)31(37-30(39)23-46-27-19-11-6-12-20-27)35(38)48-49(42,43)29-22-14-13-21-28(29)45-3/h4-22,31,33,35H,23H2,1-3H3,(H,37,39)/b32-24+.

What are the key properties of benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate has a molecular weight of 702.81 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate is sourced from PubChem (CID 70559729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).