methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate

C26H28FN3O3S — CID 59117378

IUPACmethyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(C)(CCSC)NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1
InChIInChI=1S/C26H28FN3O3S/c1-26(11-14-34-3,25(32)33-2)29-24(31)21-6-4-5-19(15-21)16-22(17-30-13-12-28-18-30)20-7-9-23(27)10-8-20/h4-10,12-13,15-16,18H,11,14,17H2,1-3H3,(H,29,31)/b22-16-
InChIKeyUIIXRZMZBFOTDL-JWGURIENSA-N
MW481.59 g/mol
LogP4.68
Rot. Bonds10

About methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate

methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate (PubChem CID 59117378) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate
PubChem CID59117378
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Namemethyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(C)(CCSC)NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1
InChIInChI=1S/C26H28FN3O3S/c1-26(11-14-34-3,25(32)33-2)29-24(31)21-6-4-5-19(15-21)16-22(17-30-13-12-28-18-30)20-7-9-23(27)10-8-20/h4-10,12-13,15-16,18H,11,14,17H2,1-3H3,(H,29,31)/b22-16-
InChIKeyUIIXRZMZBFOTDL-JWGURIENSA-N
XLogP4.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate 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

N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
CID 139890136
N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-2-(trifluoromethylsulfonyl)butan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
CID 139890137
(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride
CID 70169652
4-[(Z)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoic acid
CID 18474516
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 139906012
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
CID 154122611
2-(4-fluorophenyl)-4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoic acid
CID 54273924
(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
CID 70168870
1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57146115
methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
CID 54211614
methyl 2-methyl-2-(pyridine-4-carbonylamino)pentanoate
CID 43431377
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate (CID 59117378) is methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate is COC(=O)C(C)(CCSC)NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate?
The InChIKey is UIIXRZMZBFOTDL-JWGURIENSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-26(11-14-34-3,25(32)33-2)29-24(31)21-6-4-5-19(15-21)16-22(17-30-13-12-28-18-30)20-7-9-23(27)10-8-20/h4-10,12-13,15-16,18H,11,14,17H2,1-3H3,(H,29,31)/b22-16-.
What are the key properties of methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate?
methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate has a molecular weight of 481.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 59117378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).