A1IXZ
Summary
| Name: | (3~{S})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-[[(1~{R})-cyclohex-2-en-1-yl]amino]-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic acid |
| Formula: | C28 H27 N O6 |
| Formal charge: | 0 |
| Formula weight: | 473.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-[[(1~{R})-cyclohex-2-en-1-yl]amino]-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H27NO6/c30-27(29-22-4-2-1-3-5-22)16-33-23-10-8-18-6-7-19(12-21(18)13-23)24(15-28(31)32)20-9-11-25-26(14-20)35-17-34-25/h2,4,6-14,22,24H,1,3,5,15-17H2,(H,29,30)(H,31,32)/t22-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | ZRNMFRDXSKOSDV-UPVQGACJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)N[C@@H]5CCCC=C5)cc4c3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)N[CH]5CCCC=C5)cc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1ccc(c2)OCC(=O)N[C@@H]3CCCC=C3)[C@H](CC(=O)O)c4ccc5c(c4)OCO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCC=C3)C(CC(=O)O)c4ccc5c(c4)OCO5 |
