(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C22H27N3O3 — CID 2108646

IUPAC(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCCCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)c1C
InChIInChI=1S/C22H27N3O3/c1-4-12-24-15(2)13-18(16(24)3)20(26)14-25-21(27)19(23-22(25)28)11-10-17-8-6-5-7-9-17/h5-9,13,19H,4,10-12,14H2,1-3H3,(H,23,28)/t19-/m0/s1
InChIKeyALZUJOYBYXXGOQ-IBGZPJMESA-N
MW381.48 g/mol
LogP3.25
Rot. Bonds8

About (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 2108646) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID2108646
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCCCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)c1C
InChIInChI=1S/C22H27N3O3/c1-4-12-24-15(2)13-18(16(24)3)20(26)14-25-21(27)19(23-22(25)28)11-10-17-8-6-5-7-9-17/h5-9,13,19H,4,10-12,14H2,1-3H3,(H,23,28)/t19-/m0/s1
InChIKeyALZUJOYBYXXGOQ-IBGZPJMESA-N
XLogP3.25
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-benzyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 2102714
3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-5-propylimidazolidine-2,4-dione
CID 60627642
(5S)-3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 26217537
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 18097294
5-benzyl-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 17445712
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-ethylacetamide
CID 2598023
(5R)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242269
5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 4883549
(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
CID 41119412
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
CID 18775731
(5R)-3-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 41169021
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7266376

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 2108646) is (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CCCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)c1C.
What is the InChIKey of (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is ALZUJOYBYXXGOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-12-24-15(2)13-18(16(24)3)20(26)14-25-21(27)19(23-22(25)28)11-10-17-8-6-5-7-9-17/h5-9,13,19H,4,10-12,14H2,1-3H3,(H,23,28)/t19-/m0/s1.
What are the key properties of (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 381.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 2108646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).