ZJV
Summary
| Name: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate |
| Formula: | C36 H45 F3 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 794.838 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC(C)C(F)(F)F)CCCCCC=CC2C1 |
| InChI | InChI | 1.03 | InChI=1S/C36H45F3N6O9S/c1-20-30(41-27-16-23(52-4)12-13-25(27)40-20)54-24-17-28-29(46)43-35(32(48)44-55(50,51)34(3)14-15-34)18-22(35)10-8-6-5-7-9-11-26(31(47)45(28)19-24)42-33(49)53-21(2)36(37,38)39/h8,10,12-13,16,21-22,24,26,28H,5-7,9,11,14-15,17-19H2,1-4H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t21-,22+,24+,26-,28-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | RTCPQVJDZHADDP-NOIRXTOFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@@H](C)C(F)(F)F)nc2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[CH](C)C(F)(F)F)nc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)O[C@@H](C)C(F)(F)F)C(=O)NS(=O)(=O)C6(CC6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)C(F)(F)F)C(=O)NS(=O)(=O)C6(CC6)C |
