[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate

C20H24N2O6 — CID 55404779

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CCCNC(=O)c2ccco2)c1C
InChIInChI=1S/C20H24N2O6/c1-11-17(13(3)23)12(2)22-18(11)19(25)14(4)28-16(24)8-5-9-21-20(26)15-7-6-10-27-15/h6-7,10,14,22H,5,8-9H2,1-4H3,(H,21,26)
InChIKeyNDBKRLXDKGKRFY-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.75
Rot. Bonds9

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate (PubChem CID 55404779) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate
PubChem CID55404779
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CCCNC(=O)c2ccco2)c1C
InChIInChI=1S/C20H24N2O6/c1-11-17(13(3)23)12(2)22-18(11)19(25)14(4)28-16(24)8-5-9-21-20(26)15-7-6-10-27-15/h6-7,10,14,22H,5,8-9H2,1-4H3,(H,21,26)
InChIKeyNDBKRLXDKGKRFY-UHFFFAOYSA-N
XLogP2.75
TPSA118.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(2R)-2-[2-(furan-2-carbonylamino)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7880040
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7880037
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(furan-2-carbonylamino)butanoate
CID 55369027
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55404982
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46610424
ethyl 2-[4-(furan-2-carbonylamino)butanoylamino]propanoate
CID 61343133
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8879800

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate (CID 55404779) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CCCNC(=O)c2ccco2)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate?
The InChIKey is NDBKRLXDKGKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11-17(13(3)23)12(2)22-18(11)19(25)14(4)28-16(24)8-5-9-21-20(26)15-7-6-10-27-15/h6-7,10,14,22H,5,8-9H2,1-4H3,(H,21,26).
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate has a molecular weight of 388.42 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 [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate is sourced from PubChem (CID 55404779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).