2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid

C27H31N3O5 — CID 90450278

About 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid

2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid (PubChem CID 90450278) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid
• PubChem CID: 90450278
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid
• SMILES: CC(C)Cc1ccc(-c2nc(-c3ccc(CCNC4CC(C(=O)O)(C(=O)O)C4C)cc3)no2)cc1
• InChI: InChI=1S/C27H31N3O5/c1-16(2)14-19-6-10-21(11-7-19)24-29-23(30-35-24)20-8-4-18(5-9-20)12-13-28-22-15-27(17(22)3,25(31)32)26(33)34/h4-11,16-17,22,28H,12-15H2,1-3H3,(H,31,32)(H,33,34)
• InChIKey: JJPNVGLLBZIUIM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid?

The IUPAC name of 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid (CID 90450278) is 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid.

What is the SMILES notation for 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid?

The canonical SMILES for 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CCNC4CC(C(=O)O)(C(=O)O)C4C)cc3)no2)cc1.

What is the InChIKey of 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid?

The InChIKey is JJPNVGLLBZIUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16(2)14-19-6-10-21(11-7-19)24-29-23(30-35-24)20-8-4-18(5-9-20)12-13-28-22-15-27(17(22)3,25(31)32)26(33)34/h4-11,16-17,22,28H,12-15H2,1-3H3,(H,31,32)(H,33,34).

What are the key properties of 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid?

2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 90450278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).