A1BIA
Summary
| Name: | N-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3aR,4R,6aS)-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-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3aR,4R,6aS)-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}-[3-[bis(2-pyridin-2-ylethyl)amino]propyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCCCN(CCc3ccccn3)CCc3ccccn3)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C27H38N6O2S/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | UQOFISLZDAPJQV-DGWZTRNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)CCN(CCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)CCc4ccccn4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)CCN(CCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)CCc4ccccn4 |
