H1V
Summary
| Name: | N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} |
| Formula: | C44 H46 Cl2 N10 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 913.937 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} |
| OpenEye OEToolkits | 2.0.6 | 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c7(c(c6C(c1ccc(cc1)Cl)=NC(CC(=O)NCCOCCOCCNC(CC2c5nnc(C)n5c4c(C(=N2)c3ccc(cc3)Cl)c(c(s4)C)C)=O)c8n(c6s7)c(nn8)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C44H46Cl2N10O4S2/c1-23-25(3)61-43-37(23)39(29-7-11-31(45)12-8-29)49-33(41-53-51-27(5)55(41)43)21-35(57)47-15-17-59-19-20-60-18-16-48-36(58)22-34-42-54-52-28(6)56(42)44-38(24(2)26(4)62-44)40(50-34)30-9-13-32(46)14-10-30/h7-14,33-34H,15-22H2,1-6H3,(H,47,57)(H,48,58)/t33-,34-/m0/s1 |
| InChIKey | InChI | 1.03 | ZKJQKCFLIQBELE-HEVIKAOCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C |
