[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate

C21H24N4O5 — CID 7708839

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
SMILESC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)NC2(C#N)CCCCC2)C1=O
InChIInChI=1S/C21H24N4O5/c1-20(15-8-4-2-5-9-15)18(28)25(19(29)24-20)12-17(27)30-13-16(26)23-21(14-22)10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,23,26)(H,24,29)/t20-/m1/s1
InChIKeyBLHVWVZHGKKCME-HXUWFJFHSA-N
MW412.45 g/mol
LogP1.34
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate (PubChem CID 7708839) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
PubChem CID7708839
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
SMILESC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)NC2(C#N)CCCCC2)C1=O
InChIInChI=1S/C21H24N4O5/c1-20(15-8-4-2-5-9-15)18(28)25(19(29)24-20)12-17(27)30-13-16(26)23-21(14-22)10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,23,26)(H,24,29)/t20-/m1/s1
InChIKeyBLHVWVZHGKKCME-HXUWFJFHSA-N
XLogP1.34
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.34
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

N-(1-cyanocyclopentyl)-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7531444
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487155
N-(1-cyanocycloheptyl)-2-(4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 55537845
N-(1-cyanocyclohexyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7431279
[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-oxo-2-piperidin-1-ylethyl) 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709372
N-(1-cyanocyclopentyl)-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 7998545
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804477
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 40942263
(3,3-dimethyl-2-oxobutyl) 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708910
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708470
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671765

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate (CID 7708839) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate is C[C@]1(c2ccccc2)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-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
The InChIKey is BLHVWVZHGKKCME-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-20(15-8-4-2-5-9-15)18(28)25(19(29)24-20)12-17(27)30-13-16(26)23-21(14-22)10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,23,26)(H,24,29)/t20-/m1/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate has a molecular weight of 412.45 g/mol, XLogP of 1.34, 6 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-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate is sourced from PubChem (CID 7708839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).