[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C26H32N3O2+ — CID 9124326

IUPAC[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-18-15-24(20(3)29(18)19(2)22-9-7-6-8-10-22)25(30)17-28(5)16-21-11-13-23(14-12-21)26(31)27-4/h6-15,19H,16-17H2,1-5H3,(H,27,31)/p+1/t19-/m0/s1
InChIKeyAFZOKZULOASOIN-IBGZPJMESA-O
MW418.56 g/mol
LogP2.97
Rot. Bonds8

About [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124326) has the molecular formula C26H32N3O2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124326
Molecular FormulaC26H32N3O2+
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-18-15-24(20(3)29(18)19(2)22-9-7-6-8-10-22)25(30)17-28(5)16-21-11-13-23(14-12-21)26(31)27-4/h6-15,19H,16-17H2,1-5H3,(H,27,31)/p+1/t19-/m0/s1
InChIKeyAFZOKZULOASOIN-IBGZPJMESA-O
XLogP2.97
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123948
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909645
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8682843
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9125720
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41272791
N-tert-butyl-2-[[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8767630
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 7813839
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124767

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124326) is [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is AFZOKZULOASOIN-IBGZPJMESA-O. The full InChI is InChI=1S/C26H31N3O2/c1-18-15-24(20(3)29(18)19(2)22-9-7-6-8-10-22)25(30)17-28(5)16-21-11-13-23(14-12-21)26(31)27-4/h6-15,19H,16-17H2,1-5H3,(H,27,31)/p+1/t19-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 418.56 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).