Y1X
Summary
| Name: | ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
| Formula: | C23 H27 Cl F N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 519.956 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (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 | 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)CNC |
| InChI | InChI | 1.06 | InChI=1S/C23H27ClFN7O4/c1-3-36-23(35)32-17-8-12(10-28-2)4-6-14(17)19(18(32)11-29-22(26)27)31-21(34)20(33)30-13-5-7-15(24)16(25)9-13/h4-9,18-19,28H,3,10-11H2,1-2H3,(H,30,33)(H,31,34)(H4,26,27,29)/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.06 | XKEOWEYHUQNCGZ-MOPGFXCFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13 |
| SMILES | CACTVS | 3.385 | CCOC(=O)N1[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)N1c2cc(ccc2C(C1CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC |
