A1BLH
Summary
| Name: | N-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| Formula: | C27 H38 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 510.695 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[5-[bis(pyridin-2-ylmethyl)amino]pentyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCCCCCN(Cc3ccccn3)Cc3ccccn3)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C27H38N6O2S/c34-25(13-3-2-12-24-26-23(20-36-24)31-27(35)32-26)30-16-6-1-9-17-33(18-21-10-4-7-14-28-21)19-22-11-5-8-15-29-22/h4-5,7-8,10-11,14-15,23-24,26H,1-3,6,9,12-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | WXSQDQBSLPVFPS-GNKBHMEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)CN(CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)CN(CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4 |
