A1JCU
Summary
| Name: | ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[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]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-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]ethanoate |
| Formula: | C52 H55 Cl2 N11 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 1081.099 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[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]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-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]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C52H55Cl2N11O7S2/c1-31-32(2)73-51-47(31)48(57-41(26-46(67)72-52(4,5)6)49-60-58-33(3)64(49)51)35-17-15-34(16-18-35)11-10-20-56-45(66)30-71-22-21-63-29-42(59-61-63)40-28-62(27-38-12-7-8-19-55-38)50(68)44-14-9-13-43(40)65(44)74(69,70)39-24-36(53)23-37(54)25-39/h7-8,12,15-19,23-25,29,40-41,43-44H,9,13-14,20-22,26-28,30H2,1-6H3,(H,56,66)/t40-,41+,43-,44+/m1/s1 |
| InChIKey | InChI | 1.06 | QSOQNXPCLMYGFL-WFSSXJPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[C@H]6CN(Cc7ccccn7)C(=O)[C@@H]8CCC[C@H]6N8[S](=O)(=O)c9cc(Cl)cc(Cl)c9)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)OC(C)(C)C)N=C(c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[CH]6CN(Cc7ccccn7)C(=O)[CH]8CCC[CH]6N8[S](=O)(=O)c9cc(Cl)cc(Cl)c9)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[C@H]6CN(C(=O)[C@@H]7CCC[C@H]6N7S(=O)(=O)c8cc(cc(c8)Cl)Cl)Cc9ccccn9)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)C6CN(C(=O)C7CCCC6N7S(=O)(=O)c8cc(cc(c8)Cl)Cl)Cc9ccccn9)C |
