[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate

C26H28N2O5 — CID 55886396

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)C(CO)NC(=O)c3ccccc3)c2C)cc1C
InChIInChI=1S/C26H28N2O5/c1-16-10-11-21(12-17(16)2)28-18(3)13-22(19(28)4)24(30)15-33-26(32)23(14-29)27-25(31)20-8-6-5-7-9-20/h5-13,23,29H,14-15H2,1-4H3,(H,27,31)
InChIKeyYADBQGOLAFLORX-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.23
Rot. Bonds8

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate (PubChem CID 55886396) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
PubChem CID55886396
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)C(CO)NC(=O)c3ccccc3)c2C)cc1C
InChIInChI=1S/C26H28N2O5/c1-16-10-11-21(12-17(16)2)28-18(3)13-22(19(28)4)24(30)15-33-26(32)23(14-29)27-25(31)20-8-6-5-7-9-20/h5-13,23,29H,14-15H2,1-4H3,(H,27,31)
InChIKeyYADBQGOLAFLORX-UHFFFAOYSA-N
XLogP3.23
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.23
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-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2111884
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 46692470
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42979328
[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] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
CID 2593672
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate (CID 55886396) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)C(CO)NC(=O)c3ccccc3)c2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
The InChIKey is YADBQGOLAFLORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-10-11-21(12-17(16)2)28-18(3)13-22(19(28)4)24(30)15-33-26(32)23(14-29)27-25(31)20-8-6-5-7-9-20/h5-13,23,29H,14-15H2,1-4H3,(H,27,31).
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate has a molecular weight of 448.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate is sourced from PubChem (CID 55886396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).