2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C29H31N3O5 — CID 67307004

About 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67307004) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• PubChem CID: 67307004
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• SMILES: CCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)nc2)cc1
• InChI: InChI=1S/C29H31N3O5/c1-4-5-14-37-23-11-8-19(9-12-23)27(33)31-22-10-13-25(30-16-22)20-6-7-21-17-32(28(34)24(21)15-20)26(18(2)3)29(35)36/h6-13,15-16,18,26H,4-5,14,17H2,1-3H3,(H,31,33)(H,35,36)
• InChIKey: GDXVQAOSTDSHCX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67307004) is 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)nc2)cc1.

What is the InChIKey of 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The InChIKey is GDXVQAOSTDSHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-4-5-14-37-23-11-8-19(9-12-23)27(33)31-22-10-13-25(30-16-22)20-6-7-21-17-32(28(34)24(21)15-20)26(18(2)3)29(35)36/h6-13,15-16,18,26H,4-5,14,17H2,1-3H3,(H,31,33)(H,35,36).

What are the key properties of 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 501.58 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67307004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).