6N3
Summary
| Name: | (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid |
| Formula: | C27 H37 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 483.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H37N3O5/c1-14(2)5-6-35-25-18(3-4-21(28-25)30-12-19-20(13-30)22(19)26(32)33)24(31)29-23-16-7-15-8-17(23)11-27(34,9-15)10-16/h3-4,14-17,19-20,22-23,34H,5-13H2,1-2H3,(H,29,31)(H,32,33)/t15-,16-,17+,19-,20+,22+,23-,27- |
| InChIKey | InChI | 1.03 | IXFGEDLOELTAGL-XVRJTNSXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCOc1nc(ccc1C(=O)N[C@H]2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5C[C@@H]6[C@H](C5)[C@H]6C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)CCOc1nc(ccc1C(=O)N[CH]2[CH]3CC4C[CH]2CC(O)(C4)C3)N5C[CH]6[CH](C5)[CH]6C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)CCOc1c(ccc(n1)N2C[C@@H]3[C@H](C2)C3C(=O)O)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)CCOc1c(ccc(n1)N2CC3C(C2)C3C(=O)O)C(=O)NC4C5CC6CC4CC(C6)(C5)O |
