3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid

C33H33F2N3O5 — CID 68747306

About 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid

3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 68747306) has the molecular formula C33H33F2N3O5 and a molecular weight of 589.64 g/mol. Its IUPAC name is 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 68747306
• Molecular Formula: C33H33F2N3O5
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.24
• IUPAC Name: 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCC(F)(F)C2)c1)C(=O)O
• InChI: InChI=1S/C33H33F2N3O5/c1-21(32(41)42)16-23-6-5-9-27(17-23)36-30(40)29(26-14-15-33(34,35)18-26)24-12-10-22(11-13-24)19-38-28(39)20-43-31(37-38)25-7-3-2-4-8-25/h2-13,17,21,26,29H,14-16,18-20H2,1H3,(H,36,40)(H,41,42)
• InChIKey: ZPMOPKGASSXSFZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid (CID 68747306) is 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid is CC(Cc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCC(F)(F)C2)c1)C(=O)O.

What is the InChIKey of 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid?

The InChIKey is ZPMOPKGASSXSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O5/c1-21(32(41)42)16-23-6-5-9-27(17-23)36-30(40)29(26-14-15-33(34,35)18-26)24-12-10-22(11-13-24)19-38-28(39)20-43-31(37-38)25-7-3-2-4-8-25/h2-13,17,21,26,29H,14-16,18-20H2,1H3,(H,36,40)(H,41,42).

What are the key properties of 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid?

3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 589.64 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68747306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).