WDQ
Summary
| Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-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-3-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-3-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)NCCCc1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H37Cl2FN6O3/c38-29-12-11-27(32(39)20-29)19-34(46-36(48)33(42)18-26-7-1-2-8-28(26)22-41)37(49)45-31(17-24-9-13-30(40)14-10-24)21-35(47)44-16-4-6-25-5-3-15-43-23-25/h1-3,5,7-15,20,23,31,33-34H,4,6,16-19,21,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1 |
| InChIKey | InChI | 1.06 | NFTGBANRPYFIJR-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)NCCCc3cccnc3)Cc4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCc3cccnc3)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)NCCCc4cccnc4)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)NCCCc4cccnc4)N)C#N |
