WDK
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
| Created: | 2023-10-02 |
| Last modified: | 2024-12-25 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 85 |
| Chiral Atom Count | 3 |
| Bond Count | 87 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
|---|---|
| Name | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| Systematic Name (OpenEye OEToolkits) | (3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-azanyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-~{N}-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)butanamide |
| Formula | C34 H39 Cl2 F N6 O3 |
| Molecular Weight | 669.616 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN(C)C |
| SMILES | CACTVS | 3.385 | CN(C)CCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N |
| Canonical SMILES | CACTVS | 3.385 | CN(C)CCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N |
| InChI | InChI | 1.06 | InChI=1S/C34H39Cl2FN6O3/c1-43(2)15-5-14-40-32(44)20-28(16-22-8-12-27(37)13-9-22)41-34(46)31(18-24-10-11-26(35)19-29(24)36)42-33(45)30(39)17-23-6-3-4-7-25(23)21-38/h3-4,6-13,19,28,30-31H,5,14-18,20,39H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t28-,30+,31+/m0/s1 |
| InChIKey | InChI | 1.06 | TYVGHVUYGAWXBC-FAOMPSFFSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172636432 |
