[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C20H28N4O5 — CID 8671765

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESN#CC1(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CCCCC1
InChIInChI=1S/C20H28N4O5/c21-14-19(8-2-1-3-9-19)22-15(25)13-29-16(26)7-6-12-24-17(27)20(23-18(24)28)10-4-5-11-20/h1-13H2,(H,22,25)(H,23,28)
InChIKeyZWCURTLRSGEDBO-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.52
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671765) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671765
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESN#CC1(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CCCCC1
InChIInChI=1S/C20H28N4O5/c21-14-19(8-2-1-3-9-19)22-15(25)13-29-16(26)7-6-12-24-17(27)20(23-18(24)28)10-4-5-11-20/h1-13H2,(H,22,25)(H,23,28)
InChIKeyZWCURTLRSGEDBO-UHFFFAOYSA-N
XLogP1.52
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.52
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-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
[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-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487155
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147332
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671655
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671657
[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
N-(1-cyanocyclopentyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4823027
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671623
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671765) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is N#CC1(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is ZWCURTLRSGEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c21-14-19(8-2-1-3-9-19)22-15(25)13-29-16(26)7-6-12-24-17(27)20(23-18(24)28)10-4-5-11-20/h1-13H2,(H,22,25)(H,23,28).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 404.47 g/mol, XLogP of 1.52, 7 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] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).