2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
C129H160F12N12O27S3 — CID 159024953
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
SMILESCc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1.Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3(C)CCCC3)C(=O)N2C1.Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C44H55F3N4O9S.C43H55F3N4O9S.C42H50F6N4O9S/c1-27-36-31(32-22-30(13-14-33(32)48-27)58-26-44(45,46)47)15-18-42(60-36)24-34-37(53)49-43(39(55)50-61(56,57)41(3)19-20-41)23-29(43)12-8-6-4-5-7-11-28(38(54)51(34)25-42)21-35(52)59-40(2)16-9-10-17-40;1-26-35-30(31-20-29(13-14-32(31)47-26)57-25-43(44,45)46)15-16-41(59-35)22-33-36(52)48-42(38(54)49-60(55,56)40(5)17-18-40)21-28(42)12-10-8-6-7-9-11-27(37(53)50(33)23-41)19-34(51)58-24-39(2,3)4;1-24-33-28(29-19-27(12-13-30(29)49-24)59-23-41(43,44)45)14-15-39(61-33)21-31-34(54)50-40(36(56)51-62(57,58)38(4)16-17-38)20-26(40)11-9-7-5-6-8-10-25(35(55)52(31)22-39)18-32(53)60-37(2,3)42(46,47)48/h8,12-14,22,28-29,34H,4-7,9-11,15-21,23-26H2,1-3H3,(H,49,53)(H,50,55);10,12-14,20,27-28,33H,6-9,11,15-19,21-25H2,1-5H3,(H,48,52)(H,49,54);9,11-13,19,25-26,31H,5-8,10,14-18,20-23H2,1-4H3,(H,50,54)(H,51,56)/b12-8-;12-10-;11-9-/t28-,29-,34+,42-,43-;27-,28-,33+,41-,42-;25-,26-,31+,39-,40-/m111/s1
InChIKeyJUDYHVDNFBUMAG-GKDUJVTESA-N
MW2634.93 g/mol
LogP19.00
Rot. Bonds24
About 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 159024953) has the molecular formula C129H160F12N12O27S3 and a molecular weight of 2634.93 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.
Molecular Properties
| Compound Name | 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate |
|---|---|
| PubChem CID | 159024953 |
| Molecular Formula | C129H160F12N12O27S3 |
| Molecular Weight | 2634.93 g/mol |
| Exact Mass | 2633.05 |
| IUPAC Name | 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate |
| SMILES | Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1.Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3(C)CCCC3)C(=O)N2C1.Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC(C)(C)C)C(=O)N2C1 |
| InChI | InChI=1S/C44H55F3N4O9S.C43H55F3N4O9S.C42H50F6N4O9S/c1-27-36-31(32-22-30(13-14-33(32)48-27)58-26-44(45,46)47)15-18-42(60-36)24-34-37(53)49-43(39(55)50-61(56,57)41(3)19-20-41)23-29(43)12-8-6-4-5-7-11-28(38(54)51(34)25-42)21-35(52)59-40(2)16-9-10-17-40;1-26-35-30(31-20-29(13-14-32(31)47-26)57-25-43(44,45)46)15-16-41(59-35)22-33-36(52)48-42(38(54)49-60(55,56)40(5)17-18-40)21-28(42)12-10-8-6-7-9-11-27(37(53)50(33)23-41)19-34(51)58-24-39(2,3)4;1-24-33-28(29-19-27(12-13-30(29)49-24)59-23-41(43,44)45)14-15-39(61-33)21-31-34(54)50-40(36(56)51-62(57,58)38(4)16-17-38)20-26(40)11-9-7-5-6-8-10-25(35(55)52(31)22-39)18-32(53)60-37(2,3)42(46,47)48/h8,12-14,22,28-29,34H,4-7,9-11,15-21,23-26H2,1-3H3,(H,49,53)(H,50,55);10,12-14,20,27-28,33H,6-9,11,15-19,21-25H2,1-5H3,(H,48,52)(H,49,54);9,11-13,19,25-26,31H,5-8,10,14-18,20-23H2,1-4H3,(H,50,54)(H,51,56)/b12-8-;12-10-;11-9-/t28-,29-,34+,42-,43-;27-,28-,33+,41-,42-;25-,26-,31+,39-,40-/m111/s1 |
| InChIKey | JUDYHVDNFBUMAG-GKDUJVTESA-N |
| XLogP | 19.00 |
| TPSA | 510.90 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 183 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2634.93 |
| LogP ≤ 5 | 19.00 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
The IUPAC name of 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 159024953) is 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1.Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3(C)CCCC3)C(=O)N2C1.Cc1nc2ccc(OCC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC(C)(C)C)C(=O)N2C1.
What is the InChIKey of 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
The InChIKey is JUDYHVDNFBUMAG-GKDUJVTESA-N. The full InChI is InChI=1S/C44H55F3N4O9S.C43H55F3N4O9S.C42H50F6N4O9S/c1-27-36-31(32-22-30(13-14-33(32)48-27)58-26-44(45,46)47)15-18-42(60-36)24-34-37(53)49-43(39(55)50-61(56,57)41(3)19-20-41)23-29(43)12-8-6-4-5-7-11-28(38(54)51(34)25-42)21-35(52)59-40(2)16-9-10-17-40;1-26-35-30(31-20-29(13-14-32(31)47-26)57-25-43(44,45)46)15-16-41(59-35)22-33-36(52)48-42(38(54)49-60(55,56)40(5)17-18-40)21-28(42)12-10-8-6-7-9-11-27(37(53)50(33)23-41)19-34(51)58-24-39(2,3)4;1-24-33-28(29-19-27(12-13-30(29)49-24)59-23-41(43,44)45)14-15-39(61-33)21-31-34(54)50-40(36(56)51-62(57,58)38(4)16-17-38)20-26(40)11-9-7-5-6-8-10-25(35(55)52(31)22-39)18-32(53)60-37(2,3)42(46,47)48/h8,12-14,22,28-29,34H,4-7,9-11,15-21,23-26H2,1-3H3,(H,49,53)(H,50,55);10,12-14,20,27-28,33H,6-9,11,15-19,21-25H2,1-5H3,(H,48,52)(H,49,54);9,11-13,19,25-26,31H,5-8,10,14-18,20-23H2,1-4H3,(H,50,54)(H,51,56)/b12-8-;12-10-;11-9-/t28-,29-,34+,42-,43-;27-,28-,33+,41-,42-;25-,26-,31+,39-,40-/m111/s1.
What are the key properties of 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 2634.93 g/mol, XLogP of 19.00, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopentyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 159024953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159024953 — identifiers, structure, computed properties (public domain)
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