R2Y
Summary
| Name: | N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide |
| Formula: | C27 H37 F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 501.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(1-azanylisoquinolin-6-yl)methyl]-1-[(2~{R})-2-(cyclohexylamino)-4-methyl-pentanoyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(NC4CCCCC4)CC(C)C)(F)F)N |
| InChI | InChI | 1.03 | InChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | COYOMWYNPNKVLE-PKTZIBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](NC1CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3ccc4c(N)nccc4c3 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC1CCCCC1)C(=O)N2CC(F)(F)C[CH]2C(=O)NCc3ccc4c(N)nccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H](C(=O)N1CC(C[C@H]1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CC(CC1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4 |
