2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid

C21H26N2O5 — CID 108786872

IUPAC2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid
SMILESCCCC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C21H26N2O5/c1-2-7-17(21(27)28)22-18(24)14-9-4-3-8-13(14)12-23-19(25)15-10-5-6-11-16(15)20(23)26/h5-6,10-11,13-14,17H,2-4,7-9,12H2,1H3,(H,22,24)(H,27,28)
InChIKeyWFJLGQHMZWWGRS-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.46
Rot. Bonds7

About 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid

2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 108786872) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID108786872
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid
SMILESCCCC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C21H26N2O5/c1-2-7-17(21(27)28)22-18(24)14-9-4-3-8-13(14)12-23-19(25)15-10-5-6-11-16(15)20(23)26/h5-6,10-11,13-14,17H,2-4,7-9,12H2,1H3,(H,22,24)(H,27,28)
InChIKeyWFJLGQHMZWWGRS-UHFFFAOYSA-N
XLogP2.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid (CID 108786872) is 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid is CCCC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is WFJLGQHMZWWGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-2-7-17(21(27)28)22-18(24)14-9-4-3-8-13(14)12-23-19(25)15-10-5-6-11-16(15)20(23)26/h5-6,10-11,13-14,17H,2-4,7-9,12H2,1H3,(H,22,24)(H,27,28).
What are the key properties of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid?
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 386.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 108786872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).