0KN
Summary
| Name: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide |
| Synonyms: | (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide |
| Formula: | C31 H43 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 553.69 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-oxidanyl-butan-2-yl]-2-methoxy-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc2ccc1OCOc1c2)C(O)CNC4c3c(ncc(c3)CC(C)(C)C)OC5(C4)CCC5)C(OC)C |
| InChI | InChI | 1.03 | InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | OMMVFRZSBCRMQD-LJYZBVLISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
| SMILES | CACTVS | 3.370 | CO[CH](C)C(=O)N[CH](Cc1ccc2OCOc2c1)[CH](O)CN[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(Cc1ccc2c(c1)OCO2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC |
