ZLA
Summary
| Name: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid |
| Formula: | C33 H35 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 593.675 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[3,5-dicyclopropyl-4-[4-[(quinoxalin-2-ylcarbonylamino)methyl]-1,2,3-triazol-1-yl]phenyl]ethanoylamino]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1cnc2ccccc2n1)C1CC1 |
| InChI | InChI | 1.03 | InChI=1S/C33H35N7O4/c41-29(37-33(32(43)44)12-4-1-5-13-33)16-20-14-24(21-8-9-21)30(25(15-20)22-10-11-22)40-19-23(38-39-40)17-35-31(42)28-18-34-26-6-2-3-7-27(26)36-28/h2-3,6-7,14-15,18-19,21-22H,1,4-5,8-13,16-17H2,(H,35,42)(H,37,41)(H,43,44) |
| InChIKey | InChI | 1.03 | BZXDUAKTLARJRN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7 |
| SMILES | CACTVS | 3.385 | OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)ncc(n2)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)ncc(n2)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7 |
