3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid

C17H18N2O5 — CID 175899905

IUPAC3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H18N2O5/c20-14(18-13-6-4-5-12(11-13)17(23)24)7-2-1-3-10-19-15(21)8-9-16(19)22/h4-6,8-9,11H,1-3,7,10H2,(H,18,20)(H,23,24)
InChIKeyWLYJOVBGOSDBNF-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.81
Rot. Bonds8

About 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid

3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid (PubChem CID 175899905) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
PubChem CID175899905
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H18N2O5/c20-14(18-13-6-4-5-12(11-13)17(23)24)7-2-1-3-10-19-15(21)8-9-16(19)22/h4-6,8-9,11H,1-3,7,10H2,(H,18,20)(H,23,24)
InChIKeyWLYJOVBGOSDBNF-UHFFFAOYSA-N
XLogP1.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 3727156
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
N-(4-acetylphenyl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 144604040
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid
CID 164994487
N-(3-acetylphenyl)-6-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanamide
CID 124718005
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-(heptanoylamino)benzamide
CID 54789184
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?
The IUPAC name of 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid (CID 175899905) is 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid.
What is the SMILES notation for 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?
The canonical SMILES for 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid is O=C(CCCCCN1C(=O)C=CC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?
The InChIKey is WLYJOVBGOSDBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-14(18-13-6-4-5-12(11-13)17(23)24)7-2-1-3-10-19-15(21)8-9-16(19)22/h4-6,8-9,11H,1-3,7,10H2,(H,18,20)(H,23,24).
What are the key properties of 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid is sourced from PubChem (CID 175899905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).