4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid

C22H33N3O5 — CID 170590672

IUPAC4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
SMILESCC(C)CC(C)(C)C(=O)O.CC(CCC(=O)NC=O)N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C14H17N3O3.C8H16O2/c1-9(5-6-13(19)16-8-18)17-7-11-10(14(17)20)3-2-4-12(11)15;1-6(2)5-8(3,4)7(9)10/h2-4,8-9H,5-7,15H2,1H3,(H,16,18,19);6H,5H2,1-4H3,(H,9,10)
InChIKeyUHDQUVYBRGVXRA-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.81
Rot. Bonds8

About 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid

4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid (PubChem CID 170590672) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
PubChem CID170590672
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
SMILESCC(C)CC(C)(C)C(=O)O.CC(CCC(=O)NC=O)N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C14H17N3O3.C8H16O2/c1-9(5-6-13(19)16-8-18)17-7-11-10(14(17)20)3-2-4-12(11)15;1-6(2)5-8(3,4)7(9)10/h2-4,8-9H,5-7,15H2,1H3,(H,16,18,19);6H,5H2,1-4H3,(H,9,10)
InChIKeyUHDQUVYBRGVXRA-UHFFFAOYSA-N
XLogP2.81
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921192
4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921268
N-formyl-4-(4-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
CID 154684406
4-amino-2-(1-methoxypropan-2-yl)-3H-isoindol-1-one
CID 67972939
2-[5-(ethenylamino)hex-5-en-2-yl]-1-methylidene-3H-isoindol-4-amine
CID 146276254
4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide
CID 137445596
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921401
4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
5-amino-2-(7-amino-3-oxo-1H-isoindol-2-yl)-5-hydroxypentanoic acid
CID 139395242
3-[2-[2-[2-[[(Z)-2-amino-2-(4-aminophenyl)ethenyl]amino]ethoxy]ethoxy]ethoxy]propanamide;N-formyl-4-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 156883005

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid?
The IUPAC name of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid (CID 170590672) is 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid?
The canonical SMILES for 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid is CC(C)CC(C)(C)C(=O)O.CC(CCC(=O)NC=O)N1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid?
The InChIKey is UHDQUVYBRGVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.C8H16O2/c1-9(5-6-13(19)16-8-18)17-7-11-10(14(17)20)3-2-4-12(11)15;1-6(2)5-8(3,4)7(9)10/h2-4,8-9H,5-7,15H2,1H3,(H,16,18,19);6H,5H2,1-4H3,(H,9,10).
What are the key properties of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid?
4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid has a molecular weight of 419.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 170590672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).