A1IX0
Summary
| Name: | (3~{S})-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid |
| Formula: | C29 H31 N O6 |
| Formal charge: | 0 |
| Formula weight: | 489.56 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H31NO6/c31-28(30-23-4-2-1-3-5-23)18-36-24-10-8-19-6-7-20(14-22(19)15-24)25(17-29(32)33)21-9-11-26-27(16-21)35-13-12-34-26/h6-11,14-16,23,25H,1-5,12-13,17-18H2,(H,30,31)(H,32,33)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | PEYFZVKBZWMBBG-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCCO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)C(CC(=O)O)c4ccc5c(c4)OCCO5 |
