KXJ
Summary
| Name: | N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide |
| Formula: | C31 H53 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 563.835 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[3-(2-hydroxyethyloxy)propanoylamino]-~{N}-phenyl-6-(tetradecanethioylamino)hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Nc1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC(=O)CCOCCO |
| InChI | InChI | 1.03 | InChI=1S/C31H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-15-21-30(39)32-23-17-16-20-28(34-29(36)22-25-38-26-24-35)31(37)33-27-18-13-12-14-19-27/h12-14,18-19,28,35H,2-11,15-17,20-26H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t28-/m0/s1 |
| InChIKey | InChI | 1.03 | IGGXAEJVAQDTLQ-NDEPHWFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1ccccc1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC(=S)NCCCC[CH](NC(=O)CCOCCO)C(=O)Nc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=S)NCCCC[C@@H](C(=O)Nc1ccccc1)NC(=O)CCOCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=S)NCCCCC(C(=O)Nc1ccccc1)NC(=O)CCOCCO |
