A1JAZ
Summary
| Name: | ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-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]ethanamide |
| Formula: | C47 H50 Cl3 N11 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 1035.459 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-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]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H50Cl3N11O6S2/c1-28-29(2)68-47-43(28)44(31-10-12-33(48)13-11-31)53-39(45-56-54-30(3)60(45)47)22-42(62)52-15-17-66-18-16-59-25-37(55-57-59)27-67-26-32-23-58(24-36-7-4-5-14-51-36)46(63)41-9-6-8-40(32)61(41)69(64,65)38-20-34(49)19-35(50)21-38/h4-5,7,10-14,19-21,25,32,39-41H,6,8-9,15-18,22-24,26-27H2,1-3H3,(H,52,62)/t32-,39+,40-,41+/m1/s1 |
| InChIKey | InChI | 1.06 | QRHLXMFFXZHYLV-GYVFPHODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCn4cc(COC[C@H]5CN(Cc6ccccn6)C(=O)[C@@H]7CCC[C@H]5N7[S](=O)(=O)c8cc(Cl)cc(Cl)c8)nn4)N=C(c9ccc(Cl)cc9)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCn4cc(COC[CH]5CN(Cc6ccccn6)C(=O)[CH]7CCC[CH]5N7[S](=O)(=O)c8cc(Cl)cc(Cl)c8)nn4)N=C(c9ccc(Cl)cc9)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCn4cc(nn4)COC[C@H]5CN(C(=O)[C@@H]6CCC[C@H]5N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)Cc8ccccn8)c9ccc(cc9)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCn4cc(nn4)COCC5CN(C(=O)C6CCCC5N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)Cc8ccccn8)c9ccc(cc9)Cl)C |
