[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

C21H22N2O6 — CID 2458238

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)NC(=O)c2ccco2)c(C)n1Cc1ccco1
InChIInChI=1S/C21H22N2O6/c1-13-10-17(15(3)23(13)11-16-6-4-8-27-16)18(24)12-29-21(26)14(2)22-20(25)19-7-5-9-28-19/h4-10,14H,11-12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyWPYWEQLURCVUGJ-AWEZNQCLSA-N
MW398.42 g/mol
LogP2.88
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 2458238) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID2458238
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)NC(=O)c2ccco2)c(C)n1Cc1ccco1
InChIInChI=1S/C21H22N2O6/c1-13-10-17(15(3)23(13)11-16-6-4-8-27-16)18(24)12-29-21(26)14(2)22-20(25)19-7-5-9-28-19/h4-10,14H,11-12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyWPYWEQLURCVUGJ-AWEZNQCLSA-N
XLogP2.88
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2403674
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3569398
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4393712
ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7999665
ethyl 4-{[(2-furylmethyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16195769
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
CID 2313814
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 867012
2-Ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2113123
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2363200
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2425711

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (CID 2458238) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is Cc1cc(C(=O)COC(=O)[C@H](C)NC(=O)c2ccco2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is WPYWEQLURCVUGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-10-17(15(3)23(13)11-16-6-4-8-27-16)18(24)12-29-21(26)14(2)22-20(25)19-7-5-9-28-19/h4-10,14H,11-12H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 398.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 2458238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).