R1R
Summary
| Name: | [2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium |
| Formula: | C32 H49 F N7 O5 S2 |
| Formal charge: | 1 |
| Formula weight: | 694.904 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [2-[2-[[1-[4-[(1~{S})-1-[[5-fluoranyl-4-[(4~{S})-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H49FN7O5S2/c1-22(2)29-20-45-32(42)39(29)30-28(33)17-34-31(36-30)35-23(3)25-7-9-27(10-8-25)38-13-11-26(12-14-38)37-47(43,44)16-15-46-21-24(19-41)18-40(4,5)6/h7-10,17,19,22-24,26,29,37H,11-16,18,20-21H2,1-6H3,(H,34,35,36)/q+1/t23-,24?,29+/m0/s1 |
| InChIKey | InChI | 1.06 | LCIIBZXZTLMNNC-QFTSJRPJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1COC(=O)N1c2nc(N[C@@H](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1COC(=O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc(cc1)N2CCC(CC2)NS(=O)(=O)CCSCC(C[N+](C)(C)C)C=O)Nc3ncc(c(n3)N4[C@H](COC4=O)C(C)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C1COC(=O)N1c2c(cnc(n2)NC(C)c3ccc(cc3)N4CCC(CC4)NS(=O)(=O)CCSCC(C[N+](C)(C)C)C=O)F |
