3B5
Summary
| Name: | AIK-18/51 |
| Synonyms: | N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol- 2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium |
| Formula: | C30 H38 N9 O4 S |
| Formal charge: | 1 |
| Formula weight: | 620.746 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium |
| OpenEye OEToolkits | 1.7.6 | dimethyl-[3-[[2-[[1-methyl-4-[[1-methyl-4-(pyridin-3-ylcarbonylamino)pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C |
| InChI | InChI | 1.03 | InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1 |
| InChIKey | InChI | 1.03 | YRHWSAKFUPDHFH-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C |
| SMILES | CACTVS | 3.385 | CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C |
