[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H26N2O5 — CID 7824344

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)c1C
InChIInChI=1S/C23H26N2O5/c1-12-7-6-8-18(13(12)2)25-10-17(9-20(25)28)23(29)30-11-19(27)22-14(3)21(16(5)26)15(4)24-22/h6-8,17,24H,9-11H2,1-5H3/t17-/m0/s1
InChIKeyBXLYPTQCOIEEDA-KRWDZBQOSA-N
MW410.47 g/mol
LogP3.23
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7824344) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7824344
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)c1C
InChIInChI=1S/C23H26N2O5/c1-12-7-6-8-18(13(12)2)25-10-17(9-20(25)28)23(29)30-11-19(27)22-14(3)21(16(5)26)15(4)24-22/h6-8,17,24H,9-11H2,1-5H3/t17-/m0/s1
InChIKeyBXLYPTQCOIEEDA-KRWDZBQOSA-N
XLogP3.23
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300
[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824400
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806032
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830381
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806022
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824350
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7824344) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BXLYPTQCOIEEDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-12-7-6-8-18(13(12)2)25-10-17(9-20(25)28)23(29)30-11-19(27)22-14(3)21(16(5)26)15(4)24-22/h6-8,17,24H,9-11H2,1-5H3/t17-/m0/s1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7824344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).