[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C23H28N2O4 — CID 8672683

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)n1C1CC1
InChIInChI=1S/C23H28N2O4/c1-14(2)11-22(27)24-18-7-5-17(6-8-18)21(26)13-29-23(28)20-12-15(3)25(16(20)4)19-9-10-19/h5-8,12,14,19H,9-11,13H2,1-4H3,(H,24,27)
InChIKeyLSOBGHRYDRWQCD-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.46
Rot. Bonds8

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672683) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672683
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)n1C1CC1
InChIInChI=1S/C23H28N2O4/c1-14(2)11-22(27)24-18-7-5-17(6-8-18)21(26)13-29-23(28)20-12-15(3)25(16(20)4)19-9-10-19/h5-8,12,14,19H,9-11,13H2,1-4H3,(H,24,27)
InChIKeyLSOBGHRYDRWQCD-UHFFFAOYSA-N
XLogP4.46
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate 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-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672476
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672628
[2-(3-methylbutylamino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672593
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672565
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672683) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)n1C1CC1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LSOBGHRYDRWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14(2)11-22(27)24-18-7-5-17(6-8-18)21(26)13-29-23(28)20-12-15(3)25(16(20)4)19-9-10-19/h5-8,12,14,19H,9-11,13H2,1-4H3,(H,24,27).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).