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

C31H40N4O5 — CID 164621808

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

3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid (PubChem CID 164621808) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid
• PubChem CID: 164621808
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid
• SMILES: CC[C@@H](C)[C@H](C(=O)Nc1cccc(CCC(=O)O)c1C)N1CCC(CN2N=C(c3ccccc3)OCC2=O)CC1
• InChI: InChI=1S/C31H40N4O5/c1-4-21(2)29(30(39)32-26-12-8-11-24(22(26)3)13-14-28(37)38)34-17-15-23(16-18-34)19-35-27(36)20-40-31(33-35)25-9-6-5-7-10-25/h5-12,21,23,29H,4,13-20H2,1-3H3,(H,32,39)(H,37,38)/t21-,29-/m1/s1
• InChIKey: GTXRAUVKGLXBST-ONOMSOESSA-N
• XLogP: 4.30
• TPSA: 111.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid (CID 164621808) is 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid is CC[C@@H](C)[C@H](C(=O)Nc1cccc(CCC(=O)O)c1C)N1CCC(CN2N=C(c3ccccc3)OCC2=O)CC1.

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

The InChIKey is GTXRAUVKGLXBST-ONOMSOESSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-4-21(2)29(30(39)32-26-12-8-11-24(22(26)3)13-14-28(37)38)34-17-15-23(16-18-34)19-35-27(36)20-40-31(33-35)25-9-6-5-7-10-25/h5-12,21,23,29H,4,13-20H2,1-3H3,(H,32,39)(H,37,38)/t21-,29-/m1/s1.

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

3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid has a molecular weight of 548.68 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-3-[[(2R,3R)-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]piperidin-1-yl]pentanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 164621808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).