tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C216H288ClF3N30O58S6 — CID 158310547

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)c3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C37H51N5O10S.C36H48ClN5O10S.C36H44F3N5O9S.C36H51N5O10S.C36H49N5O10S.C35H45N5O9S/c1-6-24-20-37(24,34(45)41-53(47,48)52-25-12-13-25)40-31(43)29-19-27(50-32-28-15-14-26(49-5)18-23(28)16-17-38-32)21-42(29)33(44)30(22-10-8-7-9-11-22)39-35(46)51-36(2,3)4;1-6-20-18-36(20,33(45)41-53(47,48)52-22-11-12-22)40-30(43)26-17-23(50-31-25-13-14-27(49-5)28(37)24(25)15-16-38-31)19-42(26)32(44)29(35(2,3)4)39-34(46)51-21-9-7-8-10-21;1-5-20-18-35(20,32(47)43-54(49,50)53-22-14-15-22)42-30(45)27-16-23(51-28-17-25(36(37,38)39)24-12-8-9-13-26(24)40-28)19-44(27)31(46)29(34(2,3)4)41-33(48)52-21-10-6-7-11-21;2*1-10-22-19-36(22,31(44)40-52(46,47)51-35(8)14-15-35)39-28(42)26-18-24(49-29-25-12-11-23(48-9)17-21(25)13-16-37-29)20-41(26)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;1-5-22-19-35(22,32(43)39-50(45,46)49-24-15-16-24)38-30(41)27-18-25(47-28-17-14-21-10-6-9-13-26(21)36-28)20-40(27)31(42)29(34(2,3)4)37-33(44)48-23-11-7-8-12-23/h14-18,22,24-25,27,29-30H,6-13,19-21H2,1-5H3,(H,39,46)(H,40,43)(H,41,45);13-16,20-23,26,29H,6-12,17-19H2,1-5H3,(H,39,46)(H,40,43)(H,41,45);5,8-9,12-13,17,20-23,27,29H,1,6-7,10-11,14-16,18-19H2,2-4H3,(H,41,48)(H,42,45)(H,43,47);11-13,16-17,22,24,26-27H,10,14-15,18-20H2,1-9H3,(H,38,45)(H,39,42)(H,40,44);10-13,16-17,22,24,26-27H,1,14-15,18-20H2,2-9H3,(H,38,45)(H,39,42)(H,40,44);5-6,9-10,13-14,17,22-25,27,29H,1,7-8,11-12,15-16,18-20H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t24-,27?,29+,30+,37-;20-,23-,26+,29-,36-;20-,23-,27+,29-,35-;2*22-,24-,26+,27-,36-;22-,25-,27+,29-,35-/m111111/s1
InChIKeyGNPYCIZOVKPUAH-KJVCSLFCSA-N
MW4517.68 g/mol
LogP22.87
Rot. Bonds74

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158310547) has the molecular formula C216H288ClF3N30O58S6 and a molecular weight of 4517.68 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID158310547
Molecular FormulaC216H288ClF3N30O58S6
Molecular Weight4517.68 g/mol
Exact Mass4513.85
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)c3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C37H51N5O10S.C36H48ClN5O10S.C36H44F3N5O9S.C36H51N5O10S.C36H49N5O10S.C35H45N5O9S/c1-6-24-20-37(24,34(45)41-53(47,48)52-25-12-13-25)40-31(43)29-19-27(50-32-28-15-14-26(49-5)18-23(28)16-17-38-32)21-42(29)33(44)30(22-10-8-7-9-11-22)39-35(46)51-36(2,3)4;1-6-20-18-36(20,33(45)41-53(47,48)52-22-11-12-22)40-30(43)26-17-23(50-31-25-13-14-27(49-5)28(37)24(25)15-16-38-31)19-42(26)32(44)29(35(2,3)4)39-34(46)51-21-9-7-8-10-21;1-5-20-18-35(20,32(47)43-54(49,50)53-22-14-15-22)42-30(45)27-16-23(51-28-17-25(36(37,38)39)24-12-8-9-13-26(24)40-28)19-44(27)31(46)29(34(2,3)4)41-33(48)52-21-10-6-7-11-21;2*1-10-22-19-36(22,31(44)40-52(46,47)51-35(8)14-15-35)39-28(42)26-18-24(49-29-25-12-11-23(48-9)17-21(25)13-16-37-29)20-41(26)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;1-5-22-19-35(22,32(43)39-50(45,46)49-24-15-16-24)38-30(41)27-18-25(47-28-17-14-21-10-6-9-13-26(21)36-28)20-40(27)31(42)29(34(2,3)4)37-33(44)48-23-11-7-8-12-23/h14-18,22,24-25,27,29-30H,6-13,19-21H2,1-5H3,(H,39,46)(H,40,43)(H,41,45);13-16,20-23,26,29H,6-12,17-19H2,1-5H3,(H,39,46)(H,40,43)(H,41,45);5,8-9,12-13,17,20-23,27,29H,1,6-7,10-11,14-16,18-19H2,2-4H3,(H,41,48)(H,42,45)(H,43,47);11-13,16-17,22,24,26-27H,10,14-15,18-20H2,1-9H3,(H,38,45)(H,39,42)(H,40,44);10-13,16-17,22,24,26-27H,1,14-15,18-20H2,2-9H3,(H,38,45)(H,39,42)(H,40,44);5-6,9-10,13-14,17,22-25,27,29H,1,7-8,11-12,15-16,18-20H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t24-,27?,29+,30+,37-;20-,23-,26+,29-,36-;20-,23-,27+,29-,35-;2*22-,24-,26+,27-,36-;22-,25-,27+,29-,35-/m111111/s1
InChIKeyGNPYCIZOVKPUAH-KJVCSLFCSA-N
XLogP22.87
TPSA1130.90 Ų
H-Bond Donors18
H-Bond Acceptors64
Rotatable Bonds74
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004517.68
LogP ≤ 522.87
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1064

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 157052615
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 157052616
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methoxy-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(morpholine-4-carbonylamino)butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropanecarbonyl]sulfamate
CID 157245428
tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 157360241
tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 157360244
tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1R)-1-(1,1-dioxothian-4-yl)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl 1-[[(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 157499897
tert-butyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 157632028
tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157797218
tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropanecarbonyl]sulfamate
CID 157814362
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(cyanomethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate;(2-methyl-1-morpholin-4-ylpropan-2-yl) N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 157846616
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(cyanomethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate;(2-methyl-1-morpholin-4-ylpropan-2-yl) N-[(2S)-1-[(2S)-2-[[(1R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 157846617
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158020941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158310547) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)c3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GNPYCIZOVKPUAH-KJVCSLFCSA-N. The full InChI is InChI=1S/C37H51N5O10S.C36H48ClN5O10S.C36H44F3N5O9S.C36H51N5O10S.C36H49N5O10S.C35H45N5O9S/c1-6-24-20-37(24,34(45)41-53(47,48)52-25-12-13-25)40-31(43)29-19-27(50-32-28-15-14-26(49-5)18-23(28)16-17-38-32)21-42(29)33(44)30(22-10-8-7-9-11-22)39-35(46)51-36(2,3)4;1-6-20-18-36(20,33(45)41-53(47,48)52-22-11-12-22)40-30(43)26-17-23(50-31-25-13-14-27(49-5)28(37)24(25)15-16-38-31)19-42(26)32(44)29(35(2,3)4)39-34(46)51-21-9-7-8-10-21;1-5-20-18-35(20,32(47)43-54(49,50)53-22-14-15-22)42-30(45)27-16-23(51-28-17-25(36(37,38)39)24-12-8-9-13-26(24)40-28)19-44(27)31(46)29(34(2,3)4)41-33(48)52-21-10-6-7-11-21;2*1-10-22-19-36(22,31(44)40-52(46,47)51-35(8)14-15-35)39-28(42)26-18-24(49-29-25-12-11-23(48-9)17-21(25)13-16-37-29)20-41(26)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;1-5-22-19-35(22,32(43)39-50(45,46)49-24-15-16-24)38-30(41)27-18-25(47-28-17-14-21-10-6-9-13-26(21)36-28)20-40(27)31(42)29(34(2,3)4)37-33(44)48-23-11-7-8-12-23/h14-18,22,24-25,27,29-30H,6-13,19-21H2,1-5H3,(H,39,46)(H,40,43)(H,41,45);13-16,20-23,26,29H,6-12,17-19H2,1-5H3,(H,39,46)(H,40,43)(H,41,45);5,8-9,12-13,17,20-23,27,29H,1,6-7,10-11,14-16,18-19H2,2-4H3,(H,41,48)(H,42,45)(H,43,47);11-13,16-17,22,24,26-27H,10,14-15,18-20H2,1-9H3,(H,38,45)(H,39,42)(H,40,44);10-13,16-17,22,24,26-27H,1,14-15,18-20H2,2-9H3,(H,38,45)(H,39,42)(H,40,44);5-6,9-10,13-14,17,22-25,27,29H,1,7-8,11-12,15-16,18-20H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t24-,27?,29+,30+,37-;20-,23-,26+,29-,36-;20-,23-,27+,29-,35-;2*22-,24-,26+,27-,36-;22-,25-,27+,29-,35-/m111111/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4517.68 g/mol, XLogP of 22.87, 74 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)quinolin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158310547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).