(5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C25H31N3O6 — CID 40813044

IUPAC(5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)C2=O)cc1OC
InChIInChI=1S/C25H31N3O6/c1-15-11-19(16(2)27(15)13-18-7-6-10-34-18)20(29)14-28-23(30)25(3,26-24(28)31)17-8-9-21(32-4)22(12-17)33-5/h8-9,11-12,18H,6-7,10,13-14H2,1-5H3,(H,26,31)/t18-,25+/m1/s1
InChIKeyCTXSYIDCQRFNAQ-CJAUYULYSA-N
MW469.54 g/mol
LogP2.95
Rot. Bonds8

About (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 40813044) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID40813044
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name(5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)C2=O)cc1OC
InChIInChI=1S/C25H31N3O6/c1-15-11-19(16(2)27(15)13-18-7-6-10-34-18)20(29)14-28-23(30)25(3,26-24(28)31)17-8-9-21(32-4)22(12-17)33-5/h8-9,11-12,18H,6-7,10,13-14H2,1-5H3,(H,26,31)/t18-,25+/m1/s1
InChIKeyCTXSYIDCQRFNAQ-CJAUYULYSA-N
XLogP2.95
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 41250649
5-(3-bromophenyl)-3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 4804400
3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181967
(5R)-5-(1-benzofuran-2-yl)-3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41118775
(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2574250
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 41306120
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
(5S)-5-(3,4-dimethoxyphenyl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7872893
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7883965
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7883923
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 40813044) is (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)C2=O)cc1OC.
What is the InChIKey of (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is CTXSYIDCQRFNAQ-CJAUYULYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-15-11-19(16(2)27(15)13-18-7-6-10-34-18)20(29)14-28-23(30)25(3,26-24(28)31)17-8-9-21(32-4)22(12-17)33-5/h8-9,11-12,18H,6-7,10,13-14H2,1-5H3,(H,26,31)/t18-,25+/m1/s1.
What are the key properties of (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 469.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dimethoxyphenyl)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 40813044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).