Y1O
Summary
| Name: | methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
| Formula: | C22 H25 Cl F N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 505.93 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (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 | methyl (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)OC)CNC |
| InChI | InChI | 1.06 | InChI=1S/C22H25ClFN7O4/c1-27-9-11-3-5-13-16(7-11)31(22(34)35-2)17(10-28-21(25)26)18(13)30-20(33)19(32)29-12-4-6-14(23)15(24)8-12/h3-8,17-18,27H,9-10H2,1-2H3,(H,29,32)(H,30,33)(H4,25,26,28)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.06 | GJINLWLYLIYGLC-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)OC)c2c1 |
| SMILES | CACTVS | 3.385 | CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OC)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OC)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)OC |
