2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid

C27H38N4O6 — CID 138694747

IUPAC2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC3CCN(C(=O)O)C(C(C)(C)C)C3)cc21
InChIInChI=1S/C27H38N4O6/c1-27(2,3)22-15-18(11-12-30(22)26(35)36)16-37-13-5-6-17-7-8-19-21(14-17)29(4)25(34)31(19)20-9-10-23(32)28-24(20)33/h7-8,14,18,20,22H,5-6,9-13,15-16H2,1-4H3,(H,35,36)(H,28,32,33)
InChIKeyWEYKYJPJCVOHII-UHFFFAOYSA-N
MW514.62 g/mol
LogP3.07
Rot. Bonds7

About 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid (PubChem CID 138694747) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid
PubChem CID138694747
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC3CCN(C(=O)O)C(C(C)(C)C)C3)cc21
InChIInChI=1S/C27H38N4O6/c1-27(2,3)22-15-18(11-12-30(22)26(35)36)16-37-13-5-6-17-7-8-19-21(14-17)29(4)25(34)31(19)20-9-10-23(32)28-24(20)33/h7-8,14,18,20,22H,5-6,9-13,15-16H2,1-4H3,(H,35,36)(H,28,32,33)
InChIKeyWEYKYJPJCVOHII-UHFFFAOYSA-N
XLogP3.07
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167712757
3-[5-[3-[3-(3-aminopropoxy)-2,2-dimethylpropoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 138695722
2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 166747796
3-[3-methyl-5-[2-[3-(methylamino)propoxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694132
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
3-[3-methyl-5-[2-(3-methylcyclobutyl)oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167663755
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889280
tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
CID 155170182
2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
CID 155189625

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid (CID 138694747) is 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC3CCN(C(=O)O)C(C(C)(C)C)C3)cc21.
What is the InChIKey of 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid?
The InChIKey is WEYKYJPJCVOHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-27(2,3)22-15-18(11-12-30(22)26(35)36)16-37-13-5-6-17-7-8-19-21(14-17)29(4)25(34)31(19)20-9-10-23(32)28-24(20)33/h7-8,14,18,20,22H,5-6,9-13,15-16H2,1-4H3,(H,35,36)(H,28,32,33).
What are the key properties of 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 138694747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).