WE8
Summary
| Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide |
| Formula: | C37 H37 Cl2 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 703.632 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-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-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-pyridin-4-ylpropyl)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)NCCCc1ccncc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H37Cl2FN6O3/c38-29-10-9-27(32(39)21-29)20-34(46-36(48)33(42)19-26-5-1-2-6-28(26)23-41)37(49)45-31(18-25-7-11-30(40)12-8-25)22-35(47)44-15-3-4-24-13-16-43-17-14-24/h1-2,5-14,16-17,21,31,33-34H,3-4,15,18-20,22,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1 |
| InChIKey | InChI | 1.06 | XXDMETPTPJEBLL-HEAIWMBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCc3ccncc3)Cc4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCc3ccncc3)Cc4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCc4ccncc4)N)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCc4ccncc4)N)C#N |
