WB5
Summary
| Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide |
| Formula: | C30 H31 Cl2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 580.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-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]-~{N}-methyl-4-phenyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccccc1)CC(=O)NC |
| InChI | InChI | 1.06 | InChI=1S/C30H31Cl2N5O3/c1-35-28(38)17-24(13-19-7-3-2-4-8-19)36-30(40)27(15-21-11-12-23(31)16-25(21)32)37-29(39)26(34)14-20-9-5-6-10-22(20)18-33/h2-12,16,24,26-27H,13-15,17,34H2,1H3,(H,35,38)(H,36,40)(H,37,39)/t24-,26+,27+/m0/s1 |
| InChIKey | InChI | 1.06 | PQNNKOZAACJZJY-WYMJOSIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N |
| SMILES | CACTVS | 3.385 | CNC(=O)C[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)CC(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N |
