About ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate
ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate (PubChem CID 45486797) has the molecular formula C32H34N8O3
and a molecular weight of 578.68 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate |
|---|
| PubChem CID | 45486797 |
|---|
| Molecular Formula | C32H34N8O3 |
|---|
| Molecular Weight | 578.68 g/mol |
|---|
| Exact Mass | 578.28 |
|---|
| IUPAC Name | ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate |
|---|
| SMILES | CCOC(=O)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1 |
|---|
| InChI | InChI=1S/C32H34N8O3/c1-3-43-30(41)20-38-17-18-39(32(42)36-25-13-8-10-23-9-4-5-11-24(23)25)19-28(38)22(2)35-31-33-16-15-29(37-31)40-21-34-26-12-6-7-14-27(26)40/h4-16,21-22,28H,3,17-20H2,1-2H3,(H,36,42)(H,33,35,37)/t22-,28-/m0/s1 |
|---|
| InChIKey | KRPHTKDXHQVFLJ-DWACAAAGSA-N |
|---|
| XLogP | 4.55 |
|---|
| TPSA | 117.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 578.68 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]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 ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate (CID 45486797) is ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1.
What is the InChIKey of ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate?
The InChIKey is KRPHTKDXHQVFLJ-DWACAAAGSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-3-43-30(41)20-38-17-18-39(32(42)36-25-13-8-10-23-9-4-5-11-24(23)25)19-28(38)22(2)35-31-33-16-15-29(37-31)40-21-34-26-12-6-7-14-27(26)40/h4-16,21-22,28H,3,17-20H2,1-2H3,(H,36,42)(H,33,35,37)/t22-,28-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate?
ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate has a molecular weight of 578.68 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 45486797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).