0MP
Summary
Name: | N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide |
Formula: | C28 H38 F N3 O3 |
Formal charge: | 0 |
Formula weight: | 483.618 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 1.7.6 | N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 |
InChIKey | InChI | 1.03 | FBJQDUYQPYABBR-CCDWMCETSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24 |
SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](Cc1ccc(cc1)F)[C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O |