L4X
Summary
| Name: | Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide |
| Formula: | C31 H36 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 512.643 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.7 | (~{E},2~{R})-~{N}-[(2~{S})-1-(methylamino)-3-(4-methylphenyl)-1-oxidanylidene-propan-2-yl]-5-phenyl-2-[2-[(phenylmethyl)amino]ethanoylamino]pent-4-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)C(Cc1ccc(C)cc1)NC(=O)C(C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | RVVSAVHSOSLVLN-CFHHOXAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c2ccccc2)NC(=O)CNCc3ccccc3 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1ccc(C)cc1)NC(=O)[CH](CC=Cc2ccccc2)NC(=O)CNCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C[C@@H](C(=O)NC)NC(=O)[C@@H](C/C=C/c2ccccc2)NC(=O)CNCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC=Cc2ccccc2)NC(=O)CNCc3ccccc3 |
