diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate

C28H26N2O6 — CID 20862751

IUPACdiethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)cc(C(=O)OCC)c1
InChIInChI=1S/C28H26N2O6/c1-3-35-27(33)20-14-21(28(34)36-4-2)16-22(15-20)29-25(31)24(18-10-6-5-7-11-18)30-17-19-12-8-9-13-23(19)26(30)32/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/t24-/m1/s1
InChIKeyGDJXRSMFEKZNHV-XMMPIXPASA-N
MW486.52 g/mol
LogP4.38
Rot. Bonds8

About diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 20862751) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID20862751
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namediethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)cc(C(=O)OCC)c1
InChIInChI=1S/C28H26N2O6/c1-3-35-27(33)20-14-21(28(34)36-4-2)16-22(15-20)29-25(31)24(18-10-6-5-7-11-18)30-17-19-12-8-9-13-23(19)26(30)32/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/t24-/m1/s1
InChIKeyGDJXRSMFEKZNHV-XMMPIXPASA-N
XLogP4.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate 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

ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]acetate
CID 92688363
(2R)-N-(2,5-dichlorophenyl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 92688450
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
(2R)-N-(5-acetamido-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 97263101
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(2-phenylethyl)acetamide
CID 6622459
ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
CID 101264163
methyl (2R)-2-amino-2-phenylacetate;methyl (2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetate
CID 161202330
(2R)-N-(5-chloro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 96565097
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 51607467
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 91638506

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate (CID 20862751) is diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GDJXRSMFEKZNHV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-35-27(33)20-14-21(28(34)36-4-2)16-22(15-20)29-25(31)24(18-10-6-5-7-11-18)30-17-19-12-8-9-13-23(19)26(30)32/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/t24-/m1/s1.
What are the key properties of diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 20862751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).