A1AIW
Summary
| Name: | methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate |
| Formula: | C27 H35 F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 526.603 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2cc(ccc21)OCCCCNC(=N)N)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C27H35FN6O4/c1-27(2,3)23(25(36)37-4)32-24(35)22-20-12-11-19(38-14-6-5-13-31-26(29)30)15-21(20)34(33-22)16-17-7-9-18(28)10-8-17/h7-12,15,23H,5-6,13-14,16H2,1-4H3,(H,32,35)(H4,29,30,31)/t23-/m1/s1 |
| InChIKey | InChI | 1.06 | WMOAPWVQPPIAFY-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCCCOc1ccc2c(c1)n(nc2C(=O)N[C@H](C(=O)OC)C(C)(C)C)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccc(cc2n(n1)Cc3ccc(cc3)F)OCCCCNC(=N)N |
