2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid

C23H27N5O5 — CID 175095473

IUPAC2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cnc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H27N5O5/c1-23(2,3)19(22(32)33)27-10-13(25-12-27)9-24-16-6-4-5-14-15(16)11-28(21(14)31)17-7-8-18(29)26-20(17)30/h4-6,10,12,17,19,24H,7-9,11H2,1-3H3,(H,32,33)(H,26,29,30)
InChIKeyZGZFVUPUHIBWGD-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.93
Rot. Bonds6

About 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid

2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 175095473) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID175095473
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cnc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H27N5O5/c1-23(2,3)19(22(32)33)27-10-13(25-12-27)9-24-16-6-4-5-14-15(16)11-28(21(14)31)17-7-8-18(29)26-20(17)30/h4-6,10,12,17,19,24H,7-9,11H2,1-3H3,(H,32,33)(H,26,29,30)
InChIKeyZGZFVUPUHIBWGD-UHFFFAOYSA-N
XLogP1.93
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
CID 156507322
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[7-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167470395
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]carbamic acid
CID 174190318
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid (CID 175095473) is 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)n1cnc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ZGZFVUPUHIBWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-23(2,3)19(22(32)33)27-10-13(25-12-27)9-24-16-6-4-5-14-15(16)11-28(21(14)31)17-7-8-18(29)26-20(17)30/h4-6,10,12,17,19,24H,7-9,11H2,1-3H3,(H,32,33)(H,26,29,30).
What are the key properties of 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid?
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 453.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175095473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).