NOW
Summary
| Name: | Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide |
| Formula: | C21 H29 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 383.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | 5-tert-butyl-N-[(2S)-1-(2-iminoethylamino)-3-(3-methylphenyl)-1-oxo-propan-2-yl]-2-methyl-pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cc(nn1C)C(C)(C)C)NC(C(=O)NCC=[N@H])Cc2cccc(c2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C |
| SMILES | CACTVS | 3.341 | Cn1nc(cc1C(=O)N[CH](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C\CNC(=O)[C@H](Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=CCNC(=O)C(Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H29N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-9,11,13,16,22H,10,12H2,1-5H3,(H,23,27)(H,24,28)/b22-9+/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | TVOGNNSPACVESK-QPCOYWRUSA-N |
