[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H28N2O5 — CID 40683266

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-15-13-18(16(2)24(15)17-9-7-6-8-10-17)19(25)14-28-20(26)11-12-23-21(27)29-22(3,4)5/h6-10,13H,11-12,14H2,1-5H3,(H,23,27)
InChIKeyWROUTDFLSCNHMY-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.73
Rot. Bonds7

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 40683266) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID40683266
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-15-13-18(16(2)24(15)17-9-7-6-8-10-17)19(25)14-28-20(26)11-12-23-21(27)29-22(3,4)5/h6-10,13H,11-12,14H2,1-5H3,(H,23,27)
InChIKeyWROUTDFLSCNHMY-UHFFFAOYSA-N
XLogP3.73
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734573
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 46609973
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18280280
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734835
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate
CID 42941957

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 40683266) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1cc(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WROUTDFLSCNHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15-13-18(16(2)24(15)17-9-7-6-8-10-17)19(25)14-28-20(26)11-12-23-21(27)29-22(3,4)5/h6-10,13H,11-12,14H2,1-5H3,(H,23,27).
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 400.48 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 40683266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).