3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid

C30H34FN3O5 — CID 18758566

About 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid

3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid (PubChem CID 18758566) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
• PubChem CID: 18758566
• Molecular Formula: C30H34FN3O5
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.25
• IUPAC Name: 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
• SMILES: CC(C)CC(C(=O)NC(C)CC(=O)O)N1C(=O)N(Cc2ccc(C#Cc3ccccc3F)cc2)C(C)(C)C1=O
• InChI: InChI=1S/C30H34FN3O5/c1-19(2)16-25(27(37)32-20(3)17-26(35)36)34-28(38)30(4,5)33(29(34)39)18-22-12-10-21(11-13-22)14-15-23-8-6-7-9-24(23)31/h6-13,19-20,25H,16-18H2,1-5H3,(H,32,37)(H,35,36)
• InChIKey: RGRWBJYKIJIFCR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

The IUPAC name of 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid (CID 18758566) is 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid.

What is the SMILES notation for 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

The canonical SMILES for 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid is CC(C)CC(C(=O)NC(C)CC(=O)O)N1C(=O)N(Cc2ccc(C#Cc3ccccc3F)cc2)C(C)(C)C1=O.

What is the InChIKey of 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

The InChIKey is RGRWBJYKIJIFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-19(2)16-25(27(37)32-20(3)17-26(35)36)34-28(38)30(4,5)33(29(34)39)18-22-12-10-21(11-13-22)14-15-23-8-6-7-9-24(23)31/h6-13,19-20,25H,16-18H2,1-5H3,(H,32,37)(H,35,36).

What are the key properties of 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid has a molecular weight of 535.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 18758566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).