ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate

C26H28F2N2O6 — CID 134945267

IUPACethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate
SMILESCCOC(=O)[C@H](N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C26H28F2N2O6/c1-3-35-24(33)21(17-11-6-5-7-12-17)29-20(26(27,28)25(34)36-4-2)15-10-16-30-22(31)18-13-8-9-14-19(18)23(30)32/h5-9,11-14,20-21,29H,3-4,10,15-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyDTMSQRDVOSBLLJ-LEWJYISDSA-N
MW502.51 g/mol
LogP3.52
Rot. Bonds12

About ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate

ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate (PubChem CID 134945267) has the molecular formula C26H28F2N2O6 and a molecular weight of 502.51 g/mol. Its IUPAC name is ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate.

Molecular Properties

Compound Nameethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate
PubChem CID134945267
Molecular FormulaC26H28F2N2O6
Molecular Weight502.51 g/mol
Exact Mass502.19
IUPAC Nameethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate
SMILESCCOC(=O)[C@H](N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C26H28F2N2O6/c1-3-35-24(33)21(17-11-6-5-7-12-17)29-20(26(27,28)25(34)36-4-2)15-10-16-30-22(31)18-13-8-9-14-19(18)23(30)32/h5-9,11-14,20-21,29H,3-4,10,15-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyDTMSQRDVOSBLLJ-LEWJYISDSA-N
XLogP3.52
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate 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

cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclopentylcarbamoyl-propyl ester
CID 6487553
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
2-(4-methylphenyl)-2-oxoethyl N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]glycinate
CID 2898064
(1,3-Dioxoisoindolin-2-yl)methyl 2-(((benzyloxy)carbonyl)amino)propanoate
CID 660529
3-Benzoylamino-propionic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 1942907
2-(4-Fluorophenyl)-2-oxoethyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 2146201
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2412102
Ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate hydrochloride
CID 2830981

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate?
The IUPAC name of ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate (CID 134945267) is ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate.
What is the SMILES notation for ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate?
The canonical SMILES for ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate is CCOC(=O)[C@H](N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(F)(F)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate?
The InChIKey is DTMSQRDVOSBLLJ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H28F2N2O6/c1-3-35-24(33)21(17-11-6-5-7-12-17)29-20(26(27,28)25(34)36-4-2)15-10-16-30-22(31)18-13-8-9-14-19(18)23(30)32/h5-9,11-14,20-21,29H,3-4,10,15-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate?
ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate has a molecular weight of 502.51 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate is sourced from PubChem (CID 134945267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).