(2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

C29H26FN3O5 — CID 91290320

About (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

(2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (PubChem CID 91290320) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• PubChem CID: 91290320
• Molecular Formula: C29H26FN3O5
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.19
• IUPAC Name: (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• SMILES: C#Cc1ccc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCCO)cc3)[nH]c2=O)c(F)c1
• InChI: InChI=1S/C29H26FN3O5/c1-3-19-9-14-24(23(30)17-19)31-27(35)26(18(2)20-7-5-4-6-8-20)33-28(36)25(32-29(33)37)21-10-12-22(13-11-21)38-16-15-34/h1,4-14,17-18,26,34,36H,15-16H2,2H3,(H,31,35)(H,32,37)/t18-,26-/m0/s1
• InChIKey: RSWCMDSWTXWTRD-QYBDOPJKSA-N
• XLogP: 4.02
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (CID 91290320) is (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

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

The canonical SMILES for (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is C#Cc1ccc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCCO)cc3)[nH]c2=O)c(F)c1.

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

The InChIKey is RSWCMDSWTXWTRD-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-3-19-9-14-24(23(30)17-19)31-27(35)26(18(2)20-7-5-4-6-8-20)33-28(36)25(32-29(33)37)21-10-12-22(13-11-21)38-16-15-34/h1,4-14,17-18,26,34,36H,15-16H2,2H3,(H,31,35)(H,32,37)/t18-,26-/m0/s1.

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

(2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide has a molecular weight of 515.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 91290320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).