[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate

C21H26N2O5 — CID 3998020

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIInChI=1S/C21H26N2O5/c1-14-10-18(16(3)23(14)15(2)12-27-4)19(24)13-28-20(25)11-22-21(26)17-8-6-5-7-9-17/h5-10,15H,11-13H2,1-4H3,(H,22,26)
InChIKeyLQRAQGDCNKDXHY-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.47
Rot. Bonds9

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 3998020) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
PubChem CID3998020
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIInChI=1S/C21H26N2O5/c1-14-10-18(16(3)23(14)15(2)12-27-4)19(24)13-28-20(25)11-22-21(26)17-8-6-5-7-9-17/h5-10,15H,11-13H2,1-4H3,(H,22,26)
InChIKeyLQRAQGDCNKDXHY-UHFFFAOYSA-N
XLogP2.47
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate (CID 3998020) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate is COCC(C)n1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is LQRAQGDCNKDXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14-10-18(16(3)23(14)15(2)12-27-4)19(24)13-28-20(25)11-22-21(26)17-8-6-5-7-9-17/h5-10,15H,11-13H2,1-4H3,(H,22,26).
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 386.45 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 3998020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).