A1EJK
Summary
| Name: | Win64338 |
| Formula: | C45 H68 N4 O P |
| Formal charge: | 1 |
| Formula weight: | 712.021 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | tributyl-[[4-[[(2~{S})-2-[[(~{E})-~{N},~{N}'-dicyclohexylcarbamimidoyl]amino]-3-naphthalen-2-yl-propanoyl]amino]phenyl]methyl]phosphanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+1/t43-/m0/s1 |
| InChIKey | InChI | 1.06 | UKMJWGFHXMGRNG-QLKFWGTOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(NC4CCCCC4)=NC5CCCCC5)cc1 |
| SMILES | CACTVS | 3.385 | CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[CH](Cc2ccc3ccccc3c2)NC(NC4CCCCC4)=NC5CCCCC5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[P+](CCCC)(CCCC)Cc1ccc(cc1)NC(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C4CCCCC4)/NC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC[P+](CCCC)(CCCC)Cc1ccc(cc1)NC(=O)C(Cc2ccc3ccccc3c2)NC(=NC4CCCCC4)NC5CCCCC5 |
