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

C23H25FIN3O7 — CID 91144198

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

(2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide (PubChem CID 91144198) has the molecular formula C23H25FIN3O7 and a molecular weight of 601.37 g/mol. Its IUPAC name is (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide
• PubChem CID: 91144198
• Molecular Formula: C23H25FIN3O7
• Molecular Weight: 601.37 g/mol
• Exact Mass: 601.07
• IUPAC Name: (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide
• SMILES: CO[C@H](C)[C@@H](C(=O)Nc1ccc(I)cc1F)n1c(O)c(-c2ccc(OC[C@H](O)CO)cc2)[nH]c1=O
• InChI: InChI=1S/C23H25FIN3O7/c1-12(34-2)20(21(31)26-18-8-5-14(25)9-17(18)24)28-22(32)19(27-23(28)33)13-3-6-16(7-4-13)35-11-15(30)10-29/h3-9,12,15,20,29-30,32H,10-11H2,1-2H3,(H,26,31)(H,27,33)/t12-,15-,20+/m1/s1
• InChIKey: ODUBKSIGWOLLOL-URFZZILJSA-N
• XLogP: 2.24
• TPSA: 146.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.37
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide (CID 91144198) is (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide.

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

The canonical SMILES for (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide is CO[C@H](C)[C@@H](C(=O)Nc1ccc(I)cc1F)n1c(O)c(-c2ccc(OC[C@H](O)CO)cc2)[nH]c1=O.

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

The InChIKey is ODUBKSIGWOLLOL-URFZZILJSA-N. The full InChI is InChI=1S/C23H25FIN3O7/c1-12(34-2)20(21(31)26-18-8-5-14(25)9-17(18)24)28-22(32)19(27-23(28)33)13-3-6-16(7-4-13)35-11-15(30)10-29/h3-9,12,15,20,29-30,32H,10-11H2,1-2H3,(H,26,31)(H,27,33)/t12-,15-,20+/m1/s1.

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

(2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide has a molecular weight of 601.37 g/mol, XLogP of 2.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-methoxybutanamide is sourced from PubChem (CID 91144198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).