A1H4F
Summary
| Name: | (2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid |
| Formula: | C21 H31 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 437.487 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-[4-[[(2~{R},3~{S},4~{S})-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H31N3O7/c1-13(25)31-20-17(23-11-18(20)26)10-14-5-7-15(8-6-14)30-12-19(27)24-16(21(28)29)4-2-3-9-22/h5-8,16-18,20,23,26H,2-4,9-12,22H2,1H3,(H,24,27)(H,28,29)/t16-,17+,18-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | IZMYQNBWNCVEHB-DMUMMCEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H](CCCCN)C(O)=O)cc2 |
| SMILES | CACTVS | 3.385 | CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC(=O)N[CH](CCCCN)C(O)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](CCCCN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)OC1C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O)O |
