[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C25H32N2O5 — CID 16564561

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(C)n1CC1CCCO1
InChIInChI=1S/C25H32N2O5/c1-16(2)23(26-24(29)19-9-6-5-7-10-19)25(30)32-15-22(28)21-13-17(3)27(18(21)4)14-20-11-8-12-31-20/h5-7,9-10,13,16,20,23H,8,11-12,14-15H2,1-4H3,(H,26,29)/t20?,23-/m0/s1
InChIKeyCMAYNVQWMBCMLW-AKRCKQFNSA-N
MW440.54 g/mol
LogP3.46
Rot. Bonds9

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 16564561) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID16564561
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(C)n1CC1CCCO1
InChIInChI=1S/C25H32N2O5/c1-16(2)23(26-24(29)19-9-6-5-7-10-19)25(30)32-15-22(28)21-13-17(3)27(18(21)4)14-20-11-8-12-31-20/h5-7,9-10,13,16,20,23H,8,11-12,14-15H2,1-4H3,(H,26,29)/t20?,23-/m0/s1
InChIKeyCMAYNVQWMBCMLW-AKRCKQFNSA-N
XLogP3.46
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone
CID 4781859
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565678
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593762
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 41165853
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2413732

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 16564561) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is Cc1cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is CMAYNVQWMBCMLW-AKRCKQFNSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(2)23(26-24(29)19-9-6-5-7-10-19)25(30)32-15-22(28)21-13-17(3)27(18(21)4)14-20-11-8-12-31-20/h5-7,9-10,13,16,20,23H,8,11-12,14-15H2,1-4H3,(H,26,29)/t20?,23-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 440.54 g/mol, XLogP of 3.46, 9 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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 16564561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).