[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C25H29FN2O5 — CID 42969266

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C25H29FN2O5/c1-15(2)13-22(30)27-18-11-9-17(10-12-18)21(29)14-33-25(32)23(16(3)4)28-24(31)19-7-5-6-8-20(19)26/h5-12,15-16,23H,13-14H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyRIRSRMRWUQZIPF-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.99
Rot. Bonds10

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 42969266) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID42969266
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C25H29FN2O5/c1-15(2)13-22(30)27-18-11-9-17(10-12-18)21(29)14-33-25(32)23(16(3)4)28-24(31)19-7-5-6-8-20(19)26/h5-12,15-16,23H,13-14H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyRIRSRMRWUQZIPF-UHFFFAOYSA-N
XLogP3.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-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-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55926713
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55927047
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42898307
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 42969266) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RIRSRMRWUQZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-15(2)13-22(30)27-18-11-9-17(10-12-18)21(29)14-33-25(32)23(16(3)4)28-24(31)19-7-5-6-8-20(19)26/h5-12,15-16,23H,13-14H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 456.51 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 42969266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).