About 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid (PubChem CID 18405129) has the molecular formula C23H24F3N5O3
and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid |
|---|
| PubChem CID | 18405129 |
|---|
| Molecular Formula | C23H24F3N5O3 |
|---|
| Molecular Weight | 475.47 g/mol |
|---|
| Exact Mass | 475.18 |
|---|
| IUPAC Name | 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid |
|---|
| SMILES | [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)O)C(C)C)cc2C(F)(F)F)cc1 |
|---|
| InChI | InChI=1S/C23H24F3N5O3/c1-14(2)31(22(34)30-13-20(32)33)18-10-7-15(19(12-18)23(24,25)26)4-3-11-29-17-8-5-16(6-9-17)21(27)28/h5-10,12,14,29H,11,13H2,1-2H3,(H3,27,28)(H,30,34)(H,32,33) |
|---|
| InChIKey | XWWGHJYDZCRSAN-UHFFFAOYSA-N |
|---|
| XLogP | 3.46 |
|---|
| TPSA | 131.54 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 475.47 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid 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 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid (CID 18405129) is 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)O)C(C)C)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
The InChIKey is XWWGHJYDZCRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-14(2)31(22(34)30-13-20(32)33)18-10-7-15(19(12-18)23(24,25)26)4-3-11-29-17-8-5-16(6-9-17)21(27)28/h5-10,12,14,29H,11,13H2,1-2H3,(H3,27,28)(H,30,34)(H,32,33).
What are the key properties of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid has a molecular weight of 475.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 18405129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).