OWT
Summary
| Name: | ~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide |
| Formula: | C45 H55 F N10 O13 |
| Formal charge: | 0 |
| Formula weight: | 962.976 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(5~{S})-6-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C45H55FN10O13/c1-28(57)48-24-31-26-56(45(66)69-31)30-11-12-36(34(46)22-30)53-14-16-54(17-15-53)39(60)27-68-21-20-67-19-18-55-25-29(51-52-55)23-49-44(65)35(50-43(64)33-7-5-10-38(59)41(33)62)8-2-3-13-47-42(63)32-6-4-9-37(58)40(32)61/h4-7,9-12,22,25,31,35,58-59,61-62H,2-3,8,13-21,23-24,26-27H2,1H3,(H,47,63)(H,48,57)(H,49,65)(H,50,64)/t31?,35-/m0/s1 |
| InChIKey | InChI | 1.03 | MCQYNUWYVGRUPW-IKAUJVHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2 |
| SMILES | CACTVS | 3.385 | CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)[C@H](CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O |
