WCZ
Summary
| Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide |
| Formula: | C37 H44 Cl2 F N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 724.695 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-azanyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-(4-fluorophenyl)-~{N}-[3-(4-methylpiperazin-1-yl)propyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN1CCN(C)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C37H44Cl2FN7O3/c1-46-15-17-47(18-16-46)14-4-13-43-35(48)23-31(19-25-7-11-30(40)12-8-25)44-37(50)34(21-27-9-10-29(38)22-32(27)39)45-36(49)33(42)20-26-5-2-3-6-28(26)24-41/h2-3,5-12,22,31,33-34H,4,13-21,23,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)/t31-,33+,34+/m0/s1 |
| InChIKey | InChI | 1.06 | IZNMENYKHLOWEH-HEAIWMBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CCCNC(=O)C[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H](N)Cc4ccccc4C#N)CC1 |
| SMILES | CACTVS | 3.385 | CN1CCN(CCCNC(=O)C[CH](Cc2ccc(F)cc2)NC(=O)[CH](Cc3ccc(Cl)cc3Cl)NC(=O)[CH](N)Cc4ccccc4C#N)CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)CCCNC(=O)C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)CCCNC(=O)CC(Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#N)N |
