[4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid

C26H24FIN3O7P — CID 68618483

About [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid

[4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid (PubChem CID 68618483) has the molecular formula C26H24FIN3O7P and a molecular weight of 667.37 g/mol. Its IUPAC name is [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid
• PubChem CID: 68618483
• Molecular Formula: C26H24FIN3O7P
• Molecular Weight: 667.37 g/mol
• Exact Mass: 667.04
• IUPAC Name: [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid
• SMILES: C[C@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OCP(=O)(O)O)cc2)C1=O
• InChI: InChI=1S/C26H24FIN3O7P/c1-15(16-5-3-2-4-6-16)23(24(32)29-21-12-9-18(28)13-20(21)27)31-25(33)22(30-26(31)34)17-7-10-19(11-8-17)38-14-39(35,36)37/h2-13,15,22-23H,14H2,1H3,(H,29,32)(H,30,34)(H2,35,36,37)/t15-,22-,23+/m1/s1
• InChIKey: CCZNJGUTNVKZJQ-IEKZBVHVSA-N
• XLogP: 4.35
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.37
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid?

The IUPAC name of [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid (CID 68618483) is [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid.

What is the SMILES notation for [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid?

The canonical SMILES for [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid is C[C@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OCP(=O)(O)O)cc2)C1=O.

What is the InChIKey of [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid?

The InChIKey is CCZNJGUTNVKZJQ-IEKZBVHVSA-N. The full InChI is InChI=1S/C26H24FIN3O7P/c1-15(16-5-3-2-4-6-16)23(24(32)29-21-12-9-18(28)13-20(21)27)31-25(33)22(30-26(31)34)17-7-10-19(11-8-17)38-14-39(35,36)37/h2-13,15,22-23H,14H2,1H3,(H,29,32)(H,30,34)(H2,35,36,37)/t15-,22-,23+/m1/s1.

What are the key properties of [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid?

[4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid has a molecular weight of 667.37 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4R)-1-[(2S,3R)-1-(2-fluoro-4-iodoanilino)-1-oxo-3-phenylbutan-2-yl]-2,5-dioxoimidazolidin-4-yl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 68618483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).