Y2K
Summary
| Name: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
| Formula: | C23 H24 Cl F4 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 573.928 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | 2,2,2-tris(fluoranyl)ethyl (2~{R},3~{S})-2-(carbamimidamidomethyl)-3-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-6-(methylaminomethyl)-2,3-dihydroindole-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC |
| InChI | InChI | 1.06 | InChI=1S/C23H24ClF4N7O4/c1-31-8-11-2-4-13-16(6-11)35(22(38)39-10-23(26,27)28)17(9-32-21(29)30)18(13)34-20(37)19(36)33-12-3-5-14(24)15(25)7-12/h2-7,17-18,31H,8-10H2,1H3,(H,33,36)(H,34,37)(H4,29,30,32)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.06 | ZQTHNGZNKSRWJH-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1 |
| SMILES | CACTVS | 3.385 | CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F |
