1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione

C18H17N3O4 — CID 34629800

IUPAC1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)C(=O)N(CC(=O)c2cccn2C)C1=O
InChIInChI=1S/C18H17N3O4/c1-12(13-7-4-3-5-8-13)21-17(24)16(23)20(18(21)25)11-15(22)14-9-6-10-19(14)2/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyYKWWXWRRHDZRDO-LBPRGKRZSA-N
MW339.35 g/mol
LogP1.76
Rot. Bonds5

About 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione

1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione (PubChem CID 34629800) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione
PubChem CID34629800
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)C(=O)N(CC(=O)c2cccn2C)C1=O
InChIInChI=1S/C18H17N3O4/c1-12(13-7-4-3-5-8-13)21-17(24)16(23)20(18(21)25)11-15(22)14-9-6-10-19(14)2/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyYKWWXWRRHDZRDO-LBPRGKRZSA-N
XLogP1.76
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.76
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-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 31394302
1-(2-chloroprop-2-enyl)-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione
CID 129370846
1-[2-(9H-fluoren-3-yl)-2-oxoethyl]-3-(1-phenylethyl)imidazolidine-2,4,5-trione
CID 55546620
1-cyclopentyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 31394641
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[2,4,5-trioxo-3-[(1R)-1-phenylethyl]imidazolidin-1-yl]acetamide
CID 34635630
N-[(1R)-1-phenylethyl]-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7975986
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]acetamide
CID 55547439
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
N-methyl-N-(1-phenylethyl)-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 56809949
(5S)-5-ethyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41253437
1-[(3-fluorophenyl)methyl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione
CID 34627599
1-[(5-chlorothiophen-2-yl)methyl]-3-[(1R)-1-phenylethyl]imidazolidine-2,4,5-trione
CID 51932759

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione (CID 34629800) is 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione is C[C@@H](c1ccccc1)N1C(=O)C(=O)N(CC(=O)c2cccn2C)C1=O.
What is the InChIKey of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione?
The InChIKey is YKWWXWRRHDZRDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(13-7-4-3-5-8-13)21-17(24)16(23)20(18(21)25)11-15(22)14-9-6-10-19(14)2/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione?
1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione has a molecular weight of 339.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3-[(1S)-1-phenylethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 34629800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).