A1JM3
Summary
| Name: | N-[(2S)-1-[[(3S)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9S)-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]nonanamide |
| Formula: | C35 H43 Cl N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 723.285 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[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]nonanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H43ClN8O5S/c1-19-21(3)50-35-30(19)31(23-12-14-24(36)15-13-23)39-25(32-43-42-22(4)44(32)35)17-28(46)37-16-10-8-6-5-7-9-11-27(45)38-20(2)33(48)40-26-18-29(47)41-34(26)49/h12-15,20,25-26H,5-11,16-18H2,1-4H3,(H,37,46)(H,38,45)(H,40,48)(H,41,47,49)/t20-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | FNQIHJLUXRFLHT-XZZVZQAVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[C@H]5CC(=O)NC5=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)CCCCCCCCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[CH]5CC(=O)NC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H]4CC(=O)NC4=O)c5ccc(cc5)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCCCCCC(=O)NC(C)C(=O)NC4CC(=O)NC4=O)c5ccc(cc5)Cl)C |
