N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide

C25H24F4N4O4S2 — CID 139890137

About N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide

N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide (PubChem CID 139890137) has the molecular formula C25H24F4N4O4S2 and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
• PubChem CID: 139890137
• Molecular Formula: C25H24F4N4O4S2
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.12
• IUPAC Name: N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
• SMILES: CSCC[C@@](NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1)(C(N)=O)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C25H24F4N4O4S2/c1-38-12-9-24(23(30)35,39(36,37)25(27,28)29)32-22(34)19-4-2-3-17(13-19)14-20(15-33-11-10-31-16-33)18-5-7-21(26)8-6-18/h2-8,10-11,13-14,16H,9,12,15H2,1H3,(H2,30,35)(H,32,34)/b20-14-/t24-/m0/s1
• InChIKey: KOGMPWRDLWKKNR-HAKLDRHFSA-N
• XLogP: 3.86
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?

The IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide (CID 139890137) is N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide.

What is the SMILES notation for N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?

The canonical SMILES for N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide is CSCC[C@@](NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1)(C(N)=O)S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?

The InChIKey is KOGMPWRDLWKKNR-HAKLDRHFSA-N. The full InChI is InChI=1S/C25H24F4N4O4S2/c1-38-12-9-24(23(30)35,39(36,37)25(27,28)29)32-22(34)19-4-2-3-17(13-19)14-20(15-33-11-10-31-16-33)18-5-7-21(26)8-6-18/h2-8,10-11,13-14,16H,9,12,15H2,1H3,(H2,30,35)(H,32,34)/b20-14-/t24-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?

N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide has a molecular weight of 584.62 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide is sourced from PubChem (CID 139890137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).