diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate

C46H43FN2O5 — CID 70214893

IUPACdiethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate
SMILESCCOC(=O)C(NC1=C(C)C(C(C#N)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2F)c2ccccc21)C(=O)OCC
InChIInChI=1S/C46H43FN2O5/c1-4-52-44(50)43(45(51)53-5-2)49-42-31(3)41(36-26-15-16-27-37(36)42)38(29-48)39(35-25-17-18-28-40(35)47)30-54-46(32-19-9-6-10-20-32,33-21-11-7-12-22-33)34-23-13-8-14-24-34/h6-28,38-39,41,43,49H,4-5,30H2,1-3H3/t38?,39-,41?/m0/s1
InChIKeyLJJPZXXITFZTQH-OLQGPOCUSA-N
MW722.86 g/mol
LogP8.67
Rot. Bonds15

About diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate

diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate (PubChem CID 70214893) has the molecular formula C46H43FN2O5 and a molecular weight of 722.86 g/mol. Its IUPAC name is diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate
PubChem CID70214893
Molecular FormulaC46H43FN2O5
Molecular Weight722.86 g/mol
Exact Mass722.32
IUPAC Namediethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate
SMILESCCOC(=O)C(NC1=C(C)C(C(C#N)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2F)c2ccccc21)C(=O)OCC
InChIInChI=1S/C46H43FN2O5/c1-4-52-44(50)43(45(51)53-5-2)49-42-31(3)41(36-26-15-16-27-37(36)42)38(29-48)39(35-25-17-18-28-40(35)47)30-54-46(32-19-9-6-10-20-32,33-21-11-7-12-22-33)34-23-13-8-14-24-34/h6-28,38-39,41,43,49H,4-5,30H2,1-3H3/t38?,39-,41?/m0/s1
InChIKeyLJJPZXXITFZTQH-OLQGPOCUSA-N
XLogP8.67
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate?
The IUPAC name of diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate (CID 70214893) is diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate is CCOC(=O)C(NC1=C(C)C(C(C#N)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2F)c2ccccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate?
The InChIKey is LJJPZXXITFZTQH-OLQGPOCUSA-N. The full InChI is InChI=1S/C46H43FN2O5/c1-4-52-44(50)43(45(51)53-5-2)49-42-31(3)41(36-26-15-16-27-37(36)42)38(29-48)39(35-25-17-18-28-40(35)47)30-54-46(32-19-9-6-10-20-32,33-21-11-7-12-22-33)34-23-13-8-14-24-34/h6-28,38-39,41,43,49H,4-5,30H2,1-3H3/t38?,39-,41?/m0/s1.
What are the key properties of diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate?
diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate has a molecular weight of 722.86 g/mol, XLogP of 8.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-[(2R)-1-cyano-2-(2-fluorophenyl)-3-trityloxypropyl]-2-methyl-3H-inden-1-yl]amino]propanedioate is sourced from PubChem (CID 70214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).