4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

C32H40N2O9 — CID 174242331

About 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174242331) has the molecular formula C32H40N2O9 and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 174242331
• Molecular Formula: C32H40N2O9
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.27
• IUPAC Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: CCc1cc2c(cc1OCCCOc1cc3c(cc1OC)CN(C(=O)CC(C)C(=O)O)C3)CN(C(=O)CC(C)C(=O)O)C2
• InChI: InChI=1S/C32H40N2O9/c1-5-21-11-22-15-33(29(35)9-19(2)31(37)38)16-23(22)12-26(21)42-7-6-8-43-28-14-25-18-34(17-24(25)13-27(28)41-4)30(36)10-20(3)32(39)40/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,37,38)(H,39,40)
• InChIKey: UJNWOQSMNLDIIJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 174242331) is 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is CCc1cc2c(cc1OCCCOc1cc3c(cc1OC)CN(C(=O)CC(C)C(=O)O)C3)CN(C(=O)CC(C)C(=O)O)C2.

What is the InChIKey of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is UJNWOQSMNLDIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O9/c1-5-21-11-22-15-33(29(35)9-19(2)31(37)38)16-23(22)12-26(21)42-7-6-8-43-28-14-25-18-34(17-24(25)13-27(28)41-4)30(36)10-20(3)32(39)40/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,37,38)(H,39,40).

What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 596.68 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174242331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).