cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C167H212F6N16O36S4 — CID 157417181

IUPACcyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
SMILESCOc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4(C)CC4)C(=O)N2C1)O3.COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CCCC4)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@H](C)C(C)C)C(=O)N2C1)O3
InChIInChI=1S/C42H51F3N4O9S.2C42H56N4O9S.C41H49F3N4O9S/c1-39(18-19-39)59(54,55)48-38(53)41-22-26(41)11-7-5-3-4-6-10-25(20-33(50)57-27-12-8-9-13-27)37(52)49-24-40(23-32(49)36(51)47-41)17-16-29-30-21-28(56-2)14-15-31(30)46-35(34(29)58-40)42(43,44)45;2*1-25(2)27(4)54-35(47)20-28-12-10-8-7-9-11-13-29-22-42(29,39(50)45-56(51,52)40(5)18-19-40)44-37(48)34-23-41(24-46(34)38(28)49)17-16-31-32-21-30(53-6)14-15-33(32)43-26(3)36(31)55-41;1-37(15-16-37)56-31(49)19-24-9-7-5-4-6-8-10-25-21-40(25,36(52)47-58(53,54)38(2)17-18-38)46-34(50)30-22-39(23-48(30)35(24)51)14-13-27-28-20-26(55-3)11-12-29(28)45-33(32(27)57-39)41(42,43)44/h7,11,14-15,21,25-27,32H,3-6,8-10,12-13,16-20,22-24H2,1-2H3,(H,47,51)(H,48,53);2*11,13-15,21,25,27-29,34H,7-10,12,16-20,22-24H2,1-6H3,(H,44,48)(H,45,50);8,10-12,20,24-25,30H,4-7,9,13-19,21-23H2,1-3H3,(H,46,50)(H,47,52)/b11-7-;2*13-11-;10-8-/t25-,26-,32+,40-,41-;27-,28+,29+,34-,41+,42+;27-,28-,29-,34+,41-,42-;24-,25-,30+,39-,40-/m1011/s1
InChIKeyBOZJZJNJSBNZQN-SDQRRYALSA-N
MW3261.86 g/mol
LogP21.64
Rot. Bonds30

About cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 157417181) has the molecular formula C167H212F6N16O36S4 and a molecular weight of 3261.86 g/mol. Its IUPAC name is cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 Namecyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 CID157417181
Molecular FormulaC167H212F6N16O36S4
Molecular Weight3261.86 g/mol
Exact Mass3259.40
IUPAC Namecyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
SMILESCOc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4(C)CC4)C(=O)N2C1)O3.COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CCCC4)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@H](C)C(C)C)C(=O)N2C1)O3
InChIInChI=1S/C42H51F3N4O9S.2C42H56N4O9S.C41H49F3N4O9S/c1-39(18-19-39)59(54,55)48-38(53)41-22-26(41)11-7-5-3-4-6-10-25(20-33(50)57-27-12-8-9-13-27)37(52)49-24-40(23-32(49)36(51)47-41)17-16-29-30-21-28(56-2)14-15-31(30)46-35(34(29)58-40)42(43,44)45;2*1-25(2)27(4)54-35(47)20-28-12-10-8-7-9-11-13-29-22-42(29,39(50)45-56(51,52)40(5)18-19-40)44-37(48)34-23-41(24-46(34)38(28)49)17-16-31-32-21-30(53-6)14-15-33(32)43-26(3)36(31)55-41;1-37(15-16-37)56-31(49)19-24-9-7-5-4-6-8-10-25-21-40(25,36(52)47-58(53,54)38(2)17-18-38)46-34(50)30-22-39(23-48(30)35(24)51)14-13-27-28-20-26(55-3)11-12-29(28)45-33(32(27)57-39)41(42,43)44/h7,11,14-15,21,25-27,32H,3-6,8-10,12-13,16-20,22-24H2,1-2H3,(H,47,51)(H,48,53);2*11,13-15,21,25,27-29,34H,7-10,12,16-20,22-24H2,1-6H3,(H,44,48)(H,45,50);8,10-12,20,24-25,30H,4-7,9,13-19,21-23H2,1-3H3,(H,46,50)(H,47,52)/b11-7-;2*13-11-;10-8-/t25-,26-,32+,40-,41-;27-,28+,29+,34-,41+,42+;27-,28-,29-,34+,41-,42-;24-,25-,30+,39-,40-/m1011/s1
InChIKeyBOZJZJNJSBNZQN-SDQRRYALSA-N
XLogP21.64
TPSA681.20 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003261.86
LogP ≤ 521.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 157417181) is cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4(C)CC4)C(=O)N2C1)O3.COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CCCC4)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@H](C)C(C)C)C(=O)N2C1)O3.
What is the InChIKey of cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 BOZJZJNJSBNZQN-SDQRRYALSA-N. The full InChI is InChI=1S/C42H51F3N4O9S.2C42H56N4O9S.C41H49F3N4O9S/c1-39(18-19-39)59(54,55)48-38(53)41-22-26(41)11-7-5-3-4-6-10-25(20-33(50)57-27-12-8-9-13-27)37(52)49-24-40(23-32(49)36(51)47-41)17-16-29-30-21-28(56-2)14-15-31(30)46-35(34(29)58-40)42(43,44)45;2*1-25(2)27(4)54-35(47)20-28-12-10-8-7-9-11-13-29-22-42(29,39(50)45-56(51,52)40(5)18-19-40)44-37(48)34-23-41(24-46(34)38(28)49)17-16-31-32-21-30(53-6)14-15-33(32)43-26(3)36(31)55-41;1-37(15-16-37)56-31(49)19-24-9-7-5-4-6-8-10-25-21-40(25,36(52)47-58(53,54)38(2)17-18-38)46-34(50)30-22-39(23-48(30)35(24)51)14-13-27-28-20-26(55-3)11-12-29(28)45-33(32(27)57-39)41(42,43)44/h7,11,14-15,21,25-27,32H,3-6,8-10,12-13,16-20,22-24H2,1-2H3,(H,47,51)(H,48,53);2*11,13-15,21,25,27-29,34H,7-10,12,16-20,22-24H2,1-6H3,(H,44,48)(H,45,50);8,10-12,20,24-25,30H,4-7,9,13-19,21-23H2,1-3H3,(H,46,50)(H,47,52)/b11-7-;2*13-11-;10-8-/t25-,26-,32+,40-,41-;27-,28+,29+,34-,41+,42+;27-,28-,29-,34+,41-,42-;24-,25-,30+,39-,40-/m1011/s1.
What are the key properties of cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 3261.86 g/mol, XLogP of 21.64, 30 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2S)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;[(2R)-3-methylbutan-2-yl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;(1-methylcyclopropyl) 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)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 157417181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).