(2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide

C29H29FIN3O5 — CID 91022365

About (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide

(2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide (PubChem CID 91022365) has the molecular formula C29H29FIN3O5 and a molecular weight of 645.47 g/mol. Its IUPAC name is (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
• PubChem CID: 91022365
• Molecular Formula: C29H29FIN3O5
• Molecular Weight: 645.47 g/mol
• Exact Mass: 645.11
• IUPAC Name: (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
• SMILES: CCOCCOc1ccc(-c2[nH]c(=O)n([C@H](C(=O)Nc3ccc(I)cc3F)[C@@H](C)c3ccccc3)c2O)cc1
• InChI: InChI=1S/C29H29FIN3O5/c1-3-38-15-16-39-22-12-9-20(10-13-22)25-28(36)34(29(37)33-25)26(18(2)19-7-5-4-6-8-19)27(35)32-24-14-11-21(31)17-23(24)30/h4-14,17-18,26,36H,3,15-16H2,1-2H3,(H,32,35)(H,33,37)/t18-,26-/m0/s1
• InChIKey: KOYPOBOWOFCNKO-QYBDOPJKSA-N
• XLogP: 5.69
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?

The IUPAC name of (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide (CID 91022365) is (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide.

What is the SMILES notation for (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?

The canonical SMILES for (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide is CCOCCOc1ccc(-c2[nH]c(=O)n([C@H](C(=O)Nc3ccc(I)cc3F)[C@@H](C)c3ccccc3)c2O)cc1.

What is the InChIKey of (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?

The InChIKey is KOYPOBOWOFCNKO-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H29FIN3O5/c1-3-38-15-16-39-22-12-9-20(10-13-22)25-28(36)34(29(37)33-25)26(18(2)19-7-5-4-6-8-19)27(35)32-24-14-11-21(31)17-23(24)30/h4-14,17-18,26,36H,3,15-16H2,1-2H3,(H,32,35)(H,33,37)/t18-,26-/m0/s1.

What are the key properties of (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide?

(2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide has a molecular weight of 645.47 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide is sourced from PubChem (CID 91022365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).