1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

C21H29N3O4 — CID 7799842

IUPAC1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@H]3C)C2=O)c(C)n1C(C)C
InChIInChI=1S/C21H29N3O4/c1-12(2)23-14(4)10-16(15(23)5)18(25)11-22-19(26)20(27)24(21(22)28)17-9-7-6-8-13(17)3/h10,12-13,17H,6-9,11H2,1-5H3/t13-,17+/m1/s1
InChIKeyVGOWZPYHMZCXAJ-DYVFJYSZSA-N
MW387.48 g/mol
LogP3.24
Rot. Bonds5

About 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (PubChem CID 7799842) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
PubChem CID7799842
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@H]3C)C2=O)c(C)n1C(C)C
InChIInChI=1S/C21H29N3O4/c1-12(2)23-14(4)10-16(15(23)5)18(25)11-22-19(26)20(27)24(21(22)28)17-9-7-6-8-13(17)3/h10,12-13,17H,6-9,11H2,1-5H3/t13-,17+/m1/s1
InChIKeyVGOWZPYHMZCXAJ-DYVFJYSZSA-N
XLogP3.24
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800200
1-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7799925
(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952037
1-cyclopentyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione
CID 2663294
N-methyl-2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800024
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635055
1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 8607614
1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 8607595
N-tert-butyl-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800012
1-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 7557983
N-(2,6-dimethylphenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800366

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (CID 7799842) is 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@H]3C)C2=O)c(C)n1C(C)C.
What is the InChIKey of 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The InChIKey is VGOWZPYHMZCXAJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-12(2)23-14(4)10-16(15(23)5)18(25)11-22-19(26)20(27)24(21(22)28)17-9-7-6-8-13(17)3/h10,12-13,17H,6-9,11H2,1-5H3/t13-,17+/m1/s1.
What are the key properties of 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione has a molecular weight of 387.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7799842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).