[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C20H24FN3O4S — CID 8580224

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCC(=O)c1cc(C)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C20H24FN3O4S/c1-12-9-16(13(2)24(12)15-6-4-5-14(21)10-15)18(25)11-28-19(26)17(7-8-29-3)23-20(22)27/h4-6,9-10,17H,7-8,11H2,1-3H3,(H3,22,23,27)/t17-/m0/s1
InChIKeyRAWBIPHLFKJGNP-KRWDZBQOSA-N
MW421.49 g/mol
LogP2.75
Rot. Bonds9

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580224) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580224
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCC(=O)c1cc(C)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C20H24FN3O4S/c1-12-9-16(13(2)24(12)15-6-4-5-14(21)10-15)18(25)11-28-19(26)17(7-8-29-3)23-20(22)27/h4-6,9-10,17H,7-8,11H2,1-3H3,(H3,22,23,27)/t17-/m0/s1
InChIKeyRAWBIPHLFKJGNP-KRWDZBQOSA-N
XLogP2.75
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580183
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 40567889
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580154
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695935
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580306

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580224) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCC(=O)c1cc(C)n(-c2cccc(F)c2)c1C.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is RAWBIPHLFKJGNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-12-9-16(13(2)24(12)15-6-4-5-14(21)10-15)18(25)11-28-19(26)17(7-8-29-3)23-20(22)27/h4-6,9-10,17H,7-8,11H2,1-3H3,(H3,22,23,27)/t17-/m0/s1.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 421.49 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).