[2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate

C45H44N3O9PSi — CID 58714243

About [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate

[2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate (PubChem CID 58714243) has the molecular formula C45H44N3O9PSi and a molecular weight of 829.92 g/mol. Its IUPAC name is [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate
• PubChem CID: 58714243
• Molecular Formula: C45H44N3O9PSi
• Molecular Weight: 829.92 g/mol
• Exact Mass: 829.26
• IUPAC Name: [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate
• SMILES: CNC(=O)c1ccc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N2C(C(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H44N3O9PSi/c1-30(57-59(3,4)5)40-38(29-39(49)31-21-23-32(24-22-31)41(50)46-2)47(42(40)51)43(45(53)56-44(52)33-25-27-34(28-26-33)48(54)55)58(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37/h6-28,30,38,40H,29H2,1-5H3,(H,46,50)/t30-,38-,40-/m1/s1
• InChIKey: FNKATURTUYGOHK-QDVNUGPDSA-N
• XLogP: 6.10
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

The IUPAC name of [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate (CID 58714243) is [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate.

What is the SMILES notation for [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

The canonical SMILES for [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate is CNC(=O)c1ccc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N2C(C(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

The InChIKey is FNKATURTUYGOHK-QDVNUGPDSA-N. The full InChI is InChI=1S/C45H44N3O9PSi/c1-30(57-59(3,4)5)40-38(29-39(49)31-21-23-32(24-22-31)41(50)46-2)47(42(40)51)43(45(53)56-44(52)33-25-27-34(28-26-33)48(54)55)58(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37/h6-28,30,38,40H,29H2,1-5H3,(H,46,50)/t30-,38-,40-/m1/s1.

What are the key properties of [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

[2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate has a molecular weight of 829.92 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate is sourced from PubChem (CID 58714243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).