2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid

C22H28N2O6 — CID 71039217

IUPAC2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid
SMILESCC(C)CCOCc1ccc(C(=O)O)c(NC(=O)CCCCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C22H28N2O6/c1-15(2)10-12-30-14-16-6-7-17(22(28)29)18(13-16)23-19(25)5-3-4-11-24-20(26)8-9-21(24)27/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyOIBCXNWHDJRVEH-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.98
Rot. Bonds12

About 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid

2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid (PubChem CID 71039217) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid
PubChem CID71039217
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid
SMILESCC(C)CCOCc1ccc(C(=O)O)c(NC(=O)CCCCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C22H28N2O6/c1-15(2)10-12-30-14-16-6-7-17(22(28)29)18(13-16)23-19(25)5-3-4-11-24-20(26)8-9-21(24)27/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyOIBCXNWHDJRVEH-UHFFFAOYSA-N
XLogP2.98
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid?
The IUPAC name of 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid (CID 71039217) is 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid.
What is the SMILES notation for 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid?
The canonical SMILES for 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid is CC(C)CCOCc1ccc(C(=O)O)c(NC(=O)CCCCN2C(=O)C=CC2=O)c1.
What is the InChIKey of 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid?
The InChIKey is OIBCXNWHDJRVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-15(2)10-12-30-14-16-6-7-17(22(28)29)18(13-16)23-19(25)5-3-4-11-24-20(26)8-9-21(24)27/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,23,25)(H,28,29).
What are the key properties of 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid?
2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid has a molecular weight of 416.47 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid is sourced from PubChem (CID 71039217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).