About [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
[(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 23641792) has the molecular formula C35H32F3N3O5
and a molecular weight of 631.65 g/mol. Its IUPAC name is [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.
Molecular Properties
| Compound Name | [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate |
|---|
| PubChem CID | 23641792 |
|---|
| Molecular Formula | C35H32F3N3O5 |
|---|
| Molecular Weight | 631.65 g/mol |
|---|
| Exact Mass | 631.23 |
|---|
| IUPAC Name | [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate |
|---|
| SMILES | CC(=O)N[C@H](COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)c1ccccc1 |
|---|
| InChI | InChI=1S/C35H32F3N3O5/c1-22(42)39-31(25-9-5-4-6-10-25)21-46-32(43)20-23-13-18-30(29(19-23)34(45)41(2)3)40-33(44)28-12-8-7-11-27(28)24-14-16-26(17-15-24)35(36,37)38/h4-19,31H,20-21H2,1-3H3,(H,39,42)(H,40,44)/t31-/m1/s1 |
|---|
| InChIKey | HYIDKCDAAGHEOM-WJOKGBTCSA-N |
|---|
| XLogP | 6.29 |
|---|
| TPSA | 104.81 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 631.65 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate 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 [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The IUPAC name of [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (CID 23641792) is [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is CC(=O)N[C@H](COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)c1ccccc1.
What is the InChIKey of [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The InChIKey is HYIDKCDAAGHEOM-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H32F3N3O5/c1-22(42)39-31(25-9-5-4-6-10-25)21-46-32(43)20-23-13-18-30(29(19-23)34(45)41(2)3)40-33(44)28-12-8-7-11-27(28)24-14-16-26(17-15-24)35(36,37)38/h4-19,31H,20-21H2,1-3H3,(H,39,42)(H,40,44)/t31-/m1/s1.
What are the key properties of [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
[(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 631.65 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 23641792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).