[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C24H28N2O5 — CID 8935380

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C
InChIInChI=1S/C24H28N2O5/c1-13-21(16(4)27)14(2)25-22(13)23(29)17(5)31-24(30)19-11-20(28)26(12-19)15(3)18-9-7-6-8-10-18/h6-10,15,17,19,25H,11-12H2,1-5H3/t15-,17+,19-/m0/s1
InChIKeyJOMNUFXLZGLLDL-WDYCEAGBSA-N
MW424.50 g/mol
LogP3.56
Rot. Bonds7

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 8935380) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID8935380
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C
InChIInChI=1S/C24H28N2O5/c1-13-21(16(4)27)14(2)25-22(13)23(29)17(5)31-24(30)19-11-20(28)26(12-19)15(3)18-9-7-6-8-10-18/h6-10,15,17,19,25H,11-12H2,1-5H3/t15-,17+,19-/m0/s1
InChIKeyJOMNUFXLZGLLDL-WDYCEAGBSA-N
XLogP3.56
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 41082232
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8602818
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8850136
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8886155
(3,5-dimethylphenyl) (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057026
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7577794
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 40927541
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 45351666

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 8935380) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is JOMNUFXLZGLLDL-WDYCEAGBSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-13-21(16(4)27)14(2)25-22(13)23(29)17(5)31-24(30)19-11-20(28)26(12-19)15(3)18-9-7-6-8-10-18/h6-10,15,17,19,25H,11-12H2,1-5H3/t15-,17+,19-/m0/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 8935380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).