TKB
Summary
| Name: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide |
| Formula: | C29 H43 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 601.761 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H43N7O5S/c1-35-26(30)24(18-32-35)28(38)31-17-21-10-13-22(14-11-21)27(37)34-25(15-12-20-7-4-3-5-8-20)29(39)33-23-9-6-16-36(19-23)42(2,40)41/h10-11,13-14,18,20,23,25H,3-9,12,15-17,19,30H2,1-2H3,(H,31,38)(H,33,39)(H,34,37)/t23-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | MPUYKAMJRIAPDD-NOZRDPDXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)[S](C)(=O)=O)c1N |
| SMILES | CACTVS | 3.385 | Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)S(=O)(=O)C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)NC(CCC3CCCCC3)C(=O)NC4CCCN(C4)S(=O)(=O)C)N |
