(4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate

C37H33BrN2O8S — CID 88823495

About (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate

(4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate (PubChem CID 88823495) has the molecular formula C37H33BrN2O8S and a molecular weight of 745.65 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
• PubChem CID: 88823495
• Molecular Formula: C37H33BrN2O8S
• Molecular Weight: 745.65 g/mol
• Exact Mass: 744.11
• IUPAC Name: (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
• SMILES: COc1ccc(COC(=O)/C(=C(\O)CBr)N2C(=O)C(NC(=O)Cc3ccccc3OC(c3ccccc3)c3ccccc3)C2SC=O)cc1
• InChI: InChI=1S/C37H33BrN2O8S/c1-46-28-18-16-24(17-19-28)22-47-37(45)33(29(42)21-38)40-35(44)32(36(40)49-23-41)39-31(43)20-27-14-8-9-15-30(27)48-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-19,23,32,34,36,42H,20-22H2,1H3,(H,39,43)/b33-29+
• InChIKey: JOQCSJRWHCIZFA-XPXRSFDGSA-N
• XLogP: 5.89
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?

The IUPAC name of (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate (CID 88823495) is (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate.

What is the SMILES notation for (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?

The canonical SMILES for (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate is COc1ccc(COC(=O)/C(=C(\O)CBr)N2C(=O)C(NC(=O)Cc3ccccc3OC(c3ccccc3)c3ccccc3)C2SC=O)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?

The InChIKey is JOQCSJRWHCIZFA-XPXRSFDGSA-N. The full InChI is InChI=1S/C37H33BrN2O8S/c1-46-28-18-16-24(17-19-28)22-47-37(45)33(29(42)21-38)40-35(44)32(36(40)49-23-41)39-31(43)20-27-14-8-9-15-30(27)48-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-19,23,32,34,36,42H,20-22H2,1H3,(H,39,43)/b33-29+.

What are the key properties of (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?

(4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate has a molecular weight of 745.65 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate is sourced from PubChem (CID 88823495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).