A1BDR
Summary
| Name: | N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide |
| Formula: | C24 H42 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 434.615 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{R})-1-[7-(4-azanylbutylamino)heptylamino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1ccc(CC(NC(=O)CCC)C(=O)NCCCCCCCNCCCCN)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | YKCMCIWNASWOOP-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN |
| SMILES | CACTVS | 3.385 | CCCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCC(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCCCCCNCCCCN |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCCCCNCCCCN |
