165
Summary
| Name: | N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE |
| Formula: | C28 H35 N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 569.739 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N-(2-azanyl-1,3-benzothiazol-6-yl)-1-[(2R)-3-cyclohexyl-2-(phenylmethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N)CC4CCCCC4)Cc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1sc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1 |
| SMILES | CACTVS | 3.370 | Nc1sc2cc(NC(=O)[CH]3CCCN3C(=O)[CH](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CS(=O)(=O)N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)Nc4ccc5c(c4)sc(n5)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(c4)sc(n5)N |
| InChI | InChI | 1.03 | InChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | HDSAIJKTEVRQHF-RPWUZVMVSA-N |
