3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid

C32H35N3O5 — CID 58136305

About 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid

3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid (PubChem CID 58136305) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid
• PubChem CID: 58136305
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid
• SMILES: CCC(C)C(C(=O)Nc1cccc(CCC(=O)O)c1C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
• InChI: InChI=1S/C32H35N3O5/c1-4-21(2)30(31(39)33-27-12-8-11-24(22(27)3)17-18-29(37)38)25-15-13-23(14-16-25)19-35-28(36)20-40-32(34-35)26-9-6-5-7-10-26/h5-16,21,30H,4,17-20H2,1-3H3,(H,33,39)(H,37,38)
• InChIKey: IAFYSEKPRCNSHB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid (CID 58136305) is 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid is CCC(C)C(C(=O)Nc1cccc(CCC(=O)O)c1C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.

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

The InChIKey is IAFYSEKPRCNSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-4-21(2)30(31(39)33-27-12-8-11-24(22(27)3)17-18-29(37)38)25-15-13-23(14-16-25)19-35-28(36)20-40-32(34-35)26-9-6-5-7-10-26/h5-16,21,30H,4,17-20H2,1-3H3,(H,33,39)(H,37,38).

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

3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid has a molecular weight of 541.65 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 58136305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).