ZLS
Summary
| Name: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide |
| Formula: | C32 H46 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 534.733 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(1~{S})-7,7-bis(oxidanyl)-1-[4-[(1~{S},8~{R})-4-tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trienyl]-1~{H}-imidazol-2-yl]nonyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCC2(CC2C(=O)NC(CCCCCC(O)(O)CC)c2nc(c[NH]2)c2ccc3C4CCC(C4)c3c2)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C32H46N4O3/c1-3-32(38,39)12-6-4-5-7-27(35-30(37)26-19-31(26)13-15-36(2)16-14-31)29-33-20-28(34-29)23-10-11-24-21-8-9-22(17-21)25(24)18-23/h10-11,18,20-22,26-27,38-39H,3-9,12-17,19H2,1-2H3,(H,33,34)(H,35,37)/t21-,22+,26-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | OYAZOARGEULSKR-IMIIGWPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[C@@H]6CC[C@@H](C6)c5c4 |
| SMILES | CACTVS | 3.385 | CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[CH]6CC[CH](C6)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)[C@H]4CC[C@@H]3C4)NC(=O)[C@H]5CC56CCN(CC6)C)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)C4CCC3C4)NC(=O)C5CC56CCN(CC6)C)(O)O |
