2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C29H31N3O4 — CID 67306126

About 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306126) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• PubChem CID: 67306126
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nc3)cc2C1=O
• InChI: InChI=1S/C29H31N3O4/c1-17(2)25(28(35)36)32-16-21-7-6-19(14-23(21)27(32)34)20-10-13-24(30-15-20)31-26(33)18-8-11-22(12-9-18)29(3,4)5/h6-15,17,25H,16H2,1-5H3,(H,35,36)(H,30,31,33)
• InChIKey: NZFLTDUQZOPWKK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306126) is 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nc3)cc2C1=O.

What is the InChIKey of 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The InChIKey is NZFLTDUQZOPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-17(2)25(28(35)36)32-16-21-7-6-19(14-23(21)27(32)34)20-10-13-24(30-15-20)31-26(33)18-8-11-22(12-9-18)29(3,4)5/h6-15,17,25H,16H2,1-5H3,(H,35,36)(H,30,31,33).

What are the key properties of 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).