WB0
Summary
| Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide |
| Formula: | C30 H30 Cl2 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 598.495 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-(methylamino)-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}-methyl-butanamide |
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)NC |
| InChI | InChI | 1.06 | InChI=1S/C30H30Cl2FN5O3/c1-36-28(39)16-24(12-18-6-10-23(33)11-7-18)37-30(41)27(14-20-8-9-22(31)15-25(20)32)38-29(40)26(35)13-19-4-2-3-5-21(19)17-34/h2-11,15,24,26-27H,12-14,16,35H2,1H3,(H,36,39)(H,37,41)(H,38,40)/t24-,26+,27+/m0/s1 |
| InChIKey | InChI | 1.06 | PTBCEVVQPWJWDW-WYMJOSIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N |
| SMILES | CACTVS | 3.385 | CNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N |
