2QW
Summary
| Name: | (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide |
| Formula: | C20 H31 N3 O2 Se |
| Formal charge: | 0 |
| Formula weight: | 424.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-azanyl-N-[(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-4-methylselanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2 |
| InChI | InChI | 1.03 | InChI=1S/C20H31N3O2Se/c1-14-8-10-16(11-9-14)22-20(25)18(15-6-4-3-5-7-15)23-19(24)17(21)12-13-26-2/h8-11,15,17-18H,3-7,12-13,21H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | VAUYIWWHFJNKTF-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[Se]CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2ccc(C)cc2 |
| SMILES | CACTVS | 3.385 | C[Se]CC[CH](N)C(=O)N[CH](C1CCCCC1)C(=O)Nc2ccc(C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[Se]C)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(cc1)NC(=O)C(C2CCCCC2)NC(=O)C(CC[Se]C)N |
