A1IQT
Summary
| Name: | 2-[3-[2-[4-[[(5~{S})-1,3-bis(oxidanylidene)-2,7-diazaspiro[4.4]nonan-7-yl]sulfonylamino]piperidin-1-yl]ethylcarbamoyl]phenyl]-~{N}-cyclobutyl-imidazo[1,2-a]pyridine-6-carboxamide |
| Formula: | C33 H40 N8 O6 S |
| Formal charge: | 0 |
| Formula weight: | 676.786 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[2-[4-[[(5~{S})-1,3-bis(oxidanylidene)-2,7-diazaspiro[4.4]nonan-7-yl]sulfonylamino]piperidin-1-yl]ethylcarbamoyl]phenyl]-~{N}-cyclobutyl-imidazo[1,2-a]pyridine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H40N8O6S/c42-29-18-33(32(45)37-29)11-15-41(21-33)48(46,47)38-26-9-13-39(14-10-26)16-12-34-30(43)23-4-1-3-22(17-23)27-20-40-19-24(7-8-28(40)36-27)31(44)35-25-5-2-6-25/h1,3-4,7-8,17,19-20,25-26,38H,2,5-6,9-16,18,21H2,(H,34,43)(H,35,44)(H,37,42,45)/t33-/m0/s1 |
| InChIKey | InChI | 1.06 | OCUSWIZQDIUKKB-XIFFEERXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1C[C@]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1 |
| SMILES | CACTVS | 3.385 | O=C1C[C]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)NCCN2CCC(CC2)NS(=O)(=O)N3CC[C@@]4(C3)CC(=O)NC4=O)c5cn6cc(ccc6n5)C(=O)NC7CCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)NCCN2CCC(CC2)NS(=O)(=O)N3CCC4(C3)CC(=O)NC4=O)c5cn6cc(ccc6n5)C(=O)NC7CCC7 |
