4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid

C19H19N5O6 — CID 146485144

IUPAC4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)o1
InChIInChI=1S/C19H19N5O6/c25-14-8-7-13(17(28)21-14)24-9-11-10(18(24)29)3-1-4-12(11)20-19-23-22-15(30-19)5-2-6-16(26)27/h1,3-4,13H,2,5-9H2,(H,20,23)(H,26,27)(H,21,25,28)
InChIKeyVMTYSGVQNKIMPA-UHFFFAOYSA-N
MW413.39 g/mol
LogP0.98
Rot. Bonds7

About 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 146485144) has the molecular formula C19H19N5O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID146485144
Molecular FormulaC19H19N5O6
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC Name4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)o1
InChIInChI=1S/C19H19N5O6/c25-14-8-7-13(17(28)21-14)24-9-11-10(18(24)29)3-1-4-12(11)20-19-23-22-15(30-19)5-2-6-16(26)27/h1,3-4,13H,2,5-9H2,(H,20,23)(H,26,27)(H,21,25,28)
InChIKeyVMTYSGVQNKIMPA-UHFFFAOYSA-N
XLogP0.98
TPSA154.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid with MolForge

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Related Compounds

4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
CID 156507322
9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid
CID 152570559
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 146485144) is 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)o1.
What is the InChIKey of 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is VMTYSGVQNKIMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6/c25-14-8-7-13(17(28)21-14)24-9-11-10(18(24)29)3-1-4-12(11)20-19-23-22-15(30-19)5-2-6-16(26)27/h1,3-4,13H,2,5-9H2,(H,20,23)(H,26,27)(H,21,25,28).
What are the key properties of 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 413.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 146485144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).