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

C32H32N4O5 — CID 68747787

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

3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 68747787) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 68747787
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)CC#N)c1)C(=O)O
• InChI: InChI=1S/C32H32N4O5/c1-21(15-16-33)29(30(38)34-27-10-6-7-24(18-27)17-22(2)32(39)40)25-13-11-23(12-14-25)19-36-28(37)20-41-31(35-36)26-8-4-3-5-9-26/h3-14,18,21-22,29H,15,17,19-20H2,1-2H3,(H,34,38)(H,39,40)
• InChIKey: BIVAQZBVLSSJOJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid (CID 68747787) is 3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid.

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

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

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

The InChIKey is BIVAQZBVLSSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-21(15-16-33)29(30(38)34-27-10-6-7-24(18-27)17-22(2)32(39)40)25-13-11-23(12-14-25)19-36-28(37)20-41-31(35-36)26-8-4-3-5-9-26/h3-14,18,21-22,29H,15,17,19-20H2,1-2H3,(H,34,38)(H,39,40).

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

3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 552.63 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68747787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).