0Z1
Summary
| Name: | 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide |
| Formula: | C22 H32 F3 N4 O3 |
| Formal charge: | 1 |
| Formula weight: | 457.51 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 |
| SMILES | CACTVS | 3.341 | CC(C)c1ccc(NC(=O)[CH]2CCCN2C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1ccc(cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1ccc(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | BEGRGCCTDSKILY-ROUUACIJSA-O |
