RWX
Summary
| Name: | 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid |
| Formula: | C19 H21 Br Cl N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 558.837 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3S,4R)-4-{[(3-bromo-4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxypiperidin-1-yl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1c(Cl)c(nc1C(=O)NC4C(OC)CN(c2nc(c(s2)C(=O)O)c3ncnn3C)CC4)C |
| InChI | InChI | 1.03 | InChI=1S/C19H21BrClN7O4S/c1-8-12(21)11(20)13(24-8)17(29)25-9-4-5-28(6-10(9)32-3)19-26-14(15(33-19)18(30)31)16-22-7-23-27(16)2/h7,9-10,24H,4-6H2,1-3H3,(H,25,29)(H,30,31)/t9-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | IXOKPDRRYHAGRW-ZJUUUORDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C |
| SMILES | CACTVS | 3.385 | CO[CH]1CN(CC[CH]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br)Cl |
