benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate

C41H43N3O9S2 — CID 70558045

About benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate

benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate (PubChem CID 70558045) has the molecular formula C41H43N3O9S2 and a molecular weight of 785.94 g/mol. Its IUPAC name is benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate
• PubChem CID: 70558045
• Molecular Formula: C41H43N3O9S2
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.24
• IUPAC Name: benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate
• SMILES: CO/C(C)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C1SS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C41H43N3O9S2/c1-26-22-24-31(25-23-26)55(49,50)54-38-33(42-36(45)32(28-16-10-7-11-17-28)43-40(48)53-41(3,4)5)37(46)44(38)34(27(2)51-6)39(47)52-35(29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-25,32-33,35,38H,1-6H3,(H,42,45)(H,43,48)/b34-27+
• InChIKey: WBGCUUZDALVFDM-DNGXXSEMSA-N
• XLogP: 6.55
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
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-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate?

The IUPAC name of benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate (CID 70558045) is benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate.

What is the SMILES notation for benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate?

The canonical SMILES for benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate is CO/C(C)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C1SS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate?

The InChIKey is WBGCUUZDALVFDM-DNGXXSEMSA-N. The full InChI is InChI=1S/C41H43N3O9S2/c1-26-22-24-31(25-23-26)55(49,50)54-38-33(42-36(45)32(28-16-10-7-11-17-28)43-40(48)53-41(3,4)5)37(46)44(38)34(27(2)51-6)39(47)52-35(29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-25,32-33,35,38H,1-6H3,(H,42,45)(H,43,48)/b34-27+.

What are the key properties of benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate?

benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate has a molecular weight of 785.94 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 70558045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).