[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate

C19H22N4O5 — CID 8589230

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
SMILESC[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)OCC(=O)NCCC#N)C1=O
InChIInChI=1S/C19H22N4O5/c1-19(9-8-14-6-3-2-4-7-14)17(26)23(18(27)22-19)12-16(25)28-13-15(24)21-11-5-10-20/h2-4,6-7H,5,8-9,11-13H2,1H3,(H,21,24)(H,22,27)/t19-/m0/s1
InChIKeyAUEWAKSDOZTESP-IBGZPJMESA-N
MW386.41 g/mol
LogP0.50
Rot. Bonds9

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate (PubChem CID 8589230) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
PubChem CID8589230
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
SMILESC[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)OCC(=O)NCCC#N)C1=O
InChIInChI=1S/C19H22N4O5/c1-19(9-8-14-6-3-2-4-7-14)17(26)23(18(27)22-19)12-16(25)28-13-15(24)21-11-5-10-20/h2-4,6-7H,5,8-9,11-13H2,1H3,(H,21,24)(H,22,27)/t19-/m0/s1
InChIKeyAUEWAKSDOZTESP-IBGZPJMESA-N
XLogP0.50
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9011112
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589158
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 7639817
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589186
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 8507184
naphthalen-1-ylmethyl 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589068
N-[(4-methoxyphenyl)methyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2482252
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016403
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7639797
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708470
N-[2-(1H-indol-3-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 8893036
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 8608603

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate (CID 8589230) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate is C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)OCC(=O)NCCC#N)C1=O.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate?
The InChIKey is AUEWAKSDOZTESP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O5/c1-19(9-8-14-6-3-2-4-7-14)17(26)23(18(27)22-19)12-16(25)28-13-15(24)21-11-5-10-20/h2-4,6-7H,5,8-9,11-13H2,1H3,(H,21,24)(H,22,27)/t19-/m0/s1.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate has a molecular weight of 386.41 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate is sourced from PubChem (CID 8589230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).