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

C31H39N3O5 — CID 68746840

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

2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid (PubChem CID 68746840) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid
• PubChem CID: 68746840
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid
• SMILES: CC(CC1CCC(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)CC1)C(=O)O
• InChI: InChI=1S/C31H39N3O5/c1-20(2)28(29(36)32-26-15-11-22(12-16-26)17-21(3)31(37)38)24-13-9-23(10-14-24)18-34-27(35)19-39-30(33-34)25-7-5-4-6-8-25/h4-10,13-14,20-22,26,28H,11-12,15-19H2,1-3H3,(H,32,36)(H,37,38)
• InChIKey: MBMPNXVRCPIBAU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid (CID 68746840) is 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid.

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

The canonical SMILES for 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid is CC(CC1CCC(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)CC1)C(=O)O.

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

The InChIKey is MBMPNXVRCPIBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-20(2)28(29(36)32-26-15-11-22(12-16-26)17-21(3)31(37)38)24-13-9-23(10-14-24)18-34-27(35)19-39-30(33-34)25-7-5-4-6-8-25/h4-10,13-14,20-22,26,28H,11-12,15-19H2,1-3H3,(H,32,36)(H,37,38).

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

2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid has a molecular weight of 533.67 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 68746840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).