N9O
Summary
| Name: | 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}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
| Formula: | C26 H31 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 509.62 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 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}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H31N5O4S/c1-30(2)19-11-10-17-22-15(19)6-5-7-16(22)24(33)31(25(17)34)13-12-27-21(32)9-4-3-8-20-23-18(14-36-20)28-26(35)29-23/h5-7,10-11,18,20,23H,3-4,8-9,12-14H2,1-2H3,(H,27,32)(H2,28,29,35)/t18-,20-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | WAGQBAHKYBJEAZ-LEDOBFOHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2C(=O)N(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C(=O)c5cccc1c25 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc2C(=O)N(CCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C(=O)c5cccc1c25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c3c1cccc3C(=O)N(C2=O)CCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c3c1cccc3C(=O)N(C2=O)CCNC(=O)CCCCC4C5C(CS4)NC(=O)N5 |
