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

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

4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174242438) has the molecular formula C32H40N2O9 and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID	174242438
Molecular Formula	C32H40N2O9
Molecular Weight	596.68 g/mol
Exact Mass	596.27
IUPAC Name	4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILES	COc1cc(CCCCOc2cc3c(cc2OC)CN(C(=O)CC(C)C(=O)O)C3)c2c(c1)CN(C(=O)CC(C)C(=O)O)C2
InChI	InChI=1S/C32H40N2O9/c1-19(31(37)38)9-29(35)33-15-22-13-27(42-4)28(14-23(22)16-33)43-8-6-5-7-21-11-25(41-3)12-24-17-34(18-26(21)24)30(36)10-20(2)32(39)40/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,37,38)(H,39,40)
InChIKey	ATIPSLCLQBMEMS-UHFFFAOYSA-N
XLogP	4.01
TPSA	142.91 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 174242438) is 4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc(CCCCOc2cc3c(cc2OC)CN(C(=O)CC(C)C(=O)O)C3)c2c(c1)CN(C(=O)CC(C)C(=O)O)C2.

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

The InChIKey is ATIPSLCLQBMEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O9/c1-19(31(37)38)9-29(35)33-15-22-13-27(42-4)28(14-23(22)16-33)43-8-6-5-7-21-11-25(41-3)12-24-17-34(18-26(21)24)30(36)10-20(2)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-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-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-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174242438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).