[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C19H28N4O5 — CID 9487155

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NC2(C#N)CCCCC2)C1=O
InChIInChI=1S/C19H28N4O5/c1-3-4-8-18(2)16(26)23(17(27)22-18)11-15(25)28-12-14(24)21-19(13-20)9-6-5-7-10-19/h3-12H2,1-2H3,(H,21,24)(H,22,27)/t18-/m0/s1
InChIKeyQWWOKGKFPUWUBZ-SFHVURJKSA-N
MW392.46 g/mol
LogP1.37
Rot. Bonds8

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9487155) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9487155
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NC2(C#N)CCCCC2)C1=O
InChIInChI=1S/C19H28N4O5/c1-3-4-8-18(2)16(26)23(17(27)22-18)11-15(25)28-12-14(24)21-19(13-20)9-6-5-7-10-19/h3-12H2,1-2H3,(H,21,24)(H,22,27)/t18-/m0/s1
InChIKeyQWWOKGKFPUWUBZ-SFHVURJKSA-N
XLogP1.37
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708839
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469836
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671765
N-(1-cyanocyclohexyl)-2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7431297
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486359
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487157
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792293
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940070
(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9485771
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804477
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486373
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486078

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 9487155) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NC2(C#N)CCCCC2)C1=O.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is QWWOKGKFPUWUBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-3-4-8-18(2)16(26)23(17(27)22-18)11-15(25)28-12-14(24)21-19(13-20)9-6-5-7-10-19/h3-12H2,1-2H3,(H,21,24)(H,22,27)/t18-/m0/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 392.46 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9487155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).