A1A6H
Summary
| Name: | (2S)-{5-fluoro-2-[(2S)-oxan-2-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| Formula: | C29 H38 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 511.628 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-{5-fluoro-2-[(2S)-oxan-2-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[5-fluoranyl-2-[(2~{S})-oxan-2-yl]phenyl]-2-[(3~{R})-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(c1cc(F)ccc1C1CCCCO1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)/t23-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.06 | MWFFPXLWFCYACI-NPAAKHOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCCCO5 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCCCO5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1F)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)[C@@H]5CCCCO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4)C5CCCCO5 |
