(2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid

C32H36N2O4 — CID 67307584

About (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid

(2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid (PubChem CID 67307584) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
• PubChem CID: 67307584
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
• SMILES: CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)c(C)c2)cc1
• InChI: InChI=1S/C32H36N2O4/c1-5-6-7-8-22-9-11-23(12-10-22)30(35)33-26-15-16-27(21(4)17-26)24-13-14-25-19-34(31(36)28(25)18-24)29(20(2)3)32(37)38/h9-18,20,29H,5-8,19H2,1-4H3,(H,33,35)(H,37,38)/t29-/m0/s1
• InChIKey: YASTYLYOPZZAAA-LJAQVGFWSA-N
• XLogP: 6.71
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid (CID 67307584) is (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid is CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)c(C)c2)cc1.

What is the InChIKey of (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

The InChIKey is YASTYLYOPZZAAA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-5-6-7-8-22-9-11-23(12-10-22)30(35)33-26-15-16-27(21(4)17-26)24-13-14-25-19-34(31(36)28(25)18-24)29(20(2)3)32(37)38/h9-18,20,29H,5-8,19H2,1-4H3,(H,33,35)(H,37,38)/t29-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

(2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid has a molecular weight of 512.65 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67307584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).