5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C21H26N2O5 — CID 126696040

IUPAC5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2c(C#CCCCCCCO)cccc2C1=O
InChIInChI=1S/C21H26N2O5/c22-20(27)18(11-12-19(25)26)23-14-17-15(9-7-10-16(17)21(23)28)8-5-3-1-2-4-6-13-24/h7,9-10,18,24H,1-4,6,11-14H2,(H2,22,27)(H,25,26)
InChIKeyXXVBGGLOEUCHAU-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.66
Rot. Bonds10

About 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 126696040) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID126696040
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2c(C#CCCCCCCO)cccc2C1=O
InChIInChI=1S/C21H26N2O5/c22-20(27)18(11-12-19(25)26)23-14-17-15(9-7-10-16(17)21(23)28)8-5-3-1-2-4-6-13-24/h7,9-10,18,24H,1-4,6,11-14H2,(H2,22,27)(H,25,26)
InChIKeyXXVBGGLOEUCHAU-UHFFFAOYSA-N
XLogP1.66
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 126696040) is 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)N1Cc2c(C#CCCCCCCO)cccc2C1=O.
What is the InChIKey of 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is XXVBGGLOEUCHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c22-20(27)18(11-12-19(25)26)23-14-17-15(9-7-10-16(17)21(23)28)8-5-3-1-2-4-6-13-24/h7,9-10,18,24H,1-4,6,11-14H2,(H2,22,27)(H,25,26).
What are the key properties of 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 386.45 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 126696040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).