H8S
Summary
| Name: | N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide |
| Formula: | C28 H42 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 514.723 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccc3c(c1)sc(CC(NC(=O)CC)C(NC(C2CCCCC2)CNC(=O)C(C)C)=O)n3)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H42N4O3S/c1-6-25(33)30-22(15-26-31-21-13-12-20(17(2)3)14-24(21)36-26)28(35)32-23(16-29-27(34)18(4)5)19-10-8-7-9-11-19/h12-14,17-19,22-23H,6-11,15-16H2,1-5H3,(H,29,34)(H,30,33)(H,32,35)/t22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | NIZDKPYPZUWWHC-XZOQPEGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)C(C)C)C3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C(C)C)C3CCCCC3 |
