C35
Summary
| Name: | N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE |
| Formula: | C37 H51 Cl F N11 O5 |
| Formal charge: | 0 |
| Formula weight: | 784.323 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-{[1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N~5~-(diaminomethylidene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxo-propan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/N=C(\N)N)CC(C)C)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](Cc3ccc(F)cc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)NC(Cc1ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C |
| InChI | InChI | 1.03 | InChI=1S/C37H51ClFN11O5/c1-6-21(4)30(35(54)46-28(31(40)51)19-23-9-13-25(39)14-10-23)48-34(53)29(18-20(2)3)47-33(52)27(8-7-17-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-15-11-24(38)12-16-26/h9-16,20-21,27-30H,6-8,17-19H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | KPJZLROHGAJEAN-WRTIUAHLSA-N |
