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

C30H33NO10S — CID 174228653

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

4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174228653) has the molecular formula C30H33NO10S and a molecular weight of 599.66 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 174228653
• Molecular Formula: C30H33NO10S
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.18
• IUPAC Name: 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2c(cc1OCCCOc1cc3cc(C(=O)CC(C)C(=O)O)sc3cc1OC)CN(C(=O)CCC(=O)O)C2
• InChI: InChI=1S/C30H33NO10S/c1-17(30(36)37)9-21(32)27-13-18-10-24(23(39-3)14-26(18)42-27)40-7-4-8-41-25-12-20-16-31(28(33)5-6-29(34)35)15-19(20)11-22(25)38-2/h10-14,17H,4-9,15-16H2,1-3H3,(H,34,35)(H,36,37)
• InChIKey: UYFKEEZECYXJGZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 174228653) is 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(cc1OCCCOc1cc3cc(C(=O)CC(C)C(=O)O)sc3cc1OC)CN(C(=O)CCC(=O)O)C2.

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

The InChIKey is UYFKEEZECYXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO10S/c1-17(30(36)37)9-21(32)27-13-18-10-24(23(39-3)14-26(18)42-27)40-7-4-8-41-25-12-20-16-31(28(33)5-6-29(34)35)15-19(20)11-22(25)38-2/h10-14,17H,4-9,15-16H2,1-3H3,(H,34,35)(H,36,37).

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

4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 599.66 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174228653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).