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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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

C180H245ClF3N25O51S6 — CID 158446622

IUPACtert-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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3ccsc23)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]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1)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)OC(C)(C)C)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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C38H53N5O10S.C36H48F3N5O10S.C36H49N5O11S.C35H48ClN5O10S.C35H47N5O10S2/c1-7-24-21-38(24,34(46)42-54(48,49)53-25-11-12-25)41-31(44)29-20-27(51-32-28-14-13-26(50-6)19-23(28)15-18-39-32)22-43(29)33(45)30(37(5)16-9-8-10-17-37)40-35(47)52-36(2,3)4;1-9-21-18-35(21,30(47)43-55(49,50)54-34(7)13-14-34)42-27(45)25-17-23(52-28-24-11-10-22(51-8)16-20(24)12-15-40-28)19-44(25)29(46)26(32(2,3)4)41-31(48)53-33(5,6)36(37,38)39;1-6-23-19-36(23,33(44)40-53(46,47)52-24-7-8-24)39-30(42)28-18-26(50-31-27-10-9-25(48-5)17-22(27)11-14-37-31)20-41(28)32(43)29(21-12-15-49-16-13-21)38-34(45)51-35(2,3)4;1-9-19-17-35(19,31(44)40-52(46,47)51-20-10-11-20)39-28(42)24-16-21(49-29-23-12-13-25(48-8)26(36)22(23)14-15-37-29)18-41(24)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;1-6-20-18-35(20,32(43)39-52(45,46)50-22-12-13-22)38-30(41)25-16-23(48-26-17-27(47-7-2)36-24-14-15-51-28(24)26)19-40(25)31(42)29(34(3,4)5)37-33(44)49-21-10-8-9-11-21/h13-15,18-19,24-25,27,29-30H,7-12,16-17,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,42,46);10-12,15-16,21,23,25-26H,9,13-14,17-19H2,1-8H3,(H,41,48)(H,42,45)(H,43,47);9-11,14,17,21,23-24,26,28-29H,6-8,12-13,15-16,18-20H2,1-5H3,(H,38,45)(H,39,42)(H,40,44);12-15,19-21,24,27H,9-11,16-18H2,1-8H3,(H,38,45)(H,39,42)(H,40,44);6,14-15,17,20-23,25,29H,1,7-13,16,18-19H2,2-5H3,(H,37,44)(H,38,41)(H,39,43)/t24-,27?,29+,30-,38-;21-,23-,25+,26-,35-;23-,26?,28+,29+,36-;19-,21-,24+,27-,35-;20-,23-,25+,29-,35-/m11111/s1
InChIKeyHDLVYYXWYHSRRC-IFWJVQNZSA-N
MW3859.91 g/mol
LogP19.04
Rot. Bonds65

About 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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

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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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 (PubChem CID 158446622) has the molecular formula C180H245ClF3N25O51S6 and a molecular weight of 3859.91 g/mol. Its IUPAC name is 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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.

Molecular Properties

Compound Nametert-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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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
PubChem CID158446622
Molecular FormulaC180H245ClF3N25O51S6
Molecular Weight3859.91 g/mol
Exact Mass3856.53
IUPAC Nametert-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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3ccsc23)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]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1)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)OC(C)(C)C)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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C38H53N5O10S.C36H48F3N5O10S.C36H49N5O11S.C35H48ClN5O10S.C35H47N5O10S2/c1-7-24-21-38(24,34(46)42-54(48,49)53-25-11-12-25)41-31(44)29-20-27(51-32-28-14-13-26(50-6)19-23(28)15-18-39-32)22-43(29)33(45)30(37(5)16-9-8-10-17-37)40-35(47)52-36(2,3)4;1-9-21-18-35(21,30(47)43-55(49,50)54-34(7)13-14-34)42-27(45)25-17-23(52-28-24-11-10-22(51-8)16-20(24)12-15-40-28)19-44(25)29(46)26(32(2,3)4)41-31(48)53-33(5,6)36(37,38)39;1-6-23-19-36(23,33(44)40-53(46,47)52-24-7-8-24)39-30(42)28-18-26(50-31-27-10-9-25(48-5)17-22(27)11-14-37-31)20-41(28)32(43)29(21-12-15-49-16-13-21)38-34(45)51-35(2,3)4;1-9-19-17-35(19,31(44)40-52(46,47)51-20-10-11-20)39-28(42)24-16-21(49-29-23-12-13-25(48-8)26(36)22(23)14-15-37-29)18-41(24)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;1-6-20-18-35(20,32(43)39-52(45,46)50-22-12-13-22)38-30(41)25-16-23(48-26-17-27(47-7-2)36-24-14-15-51-28(24)26)19-40(25)31(42)29(34(3,4)5)37-33(44)49-21-10-8-9-11-21/h13-15,18-19,24-25,27,29-30H,7-12,16-17,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,42,46);10-12,15-16,21,23,25-26H,9,13-14,17-19H2,1-8H3,(H,41,48)(H,42,45)(H,43,47);9-11,14,17,21,23-24,26,28-29H,6-8,12-13,15-16,18-20H2,1-5H3,(H,38,45)(H,39,42)(H,40,44);12-15,19-21,24,27H,9-11,16-18H2,1-8H3,(H,38,45)(H,39,42)(H,40,44);6,14-15,17,20-23,25,29H,1,7-13,16,18-19H2,2-5H3,(H,37,44)(H,38,41)(H,39,43)/t24-,27?,29+,30-,38-;21-,23-,25+,26-,35-;23-,26?,28+,29+,36-;19-,21-,24+,27-,35-;20-,23-,25+,29-,35-/m11111/s1
InChIKeyHDLVYYXWYHSRRC-IFWJVQNZSA-N
XLogP19.04
TPSA967.03 Ų
H-Bond Donors15
H-Bond Acceptors57
Rotatable Bonds65
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003859.91
LogP ≤ 519.04
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1057

Analyze 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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?
The IUPAC name of 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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 158446622) is 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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.
What is the SMILES notation for 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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?
The canonical SMILES for 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3ccsc23)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]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1)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)OC(C)(C)C)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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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?
The InChIKey is HDLVYYXWYHSRRC-IFWJVQNZSA-N. The full InChI is InChI=1S/C38H53N5O10S.C36H48F3N5O10S.C36H49N5O11S.C35H48ClN5O10S.C35H47N5O10S2/c1-7-24-21-38(24,34(46)42-54(48,49)53-25-11-12-25)41-31(44)29-20-27(51-32-28-14-13-26(50-6)19-23(28)15-18-39-32)22-43(29)33(45)30(37(5)16-9-8-10-17-37)40-35(47)52-36(2,3)4;1-9-21-18-35(21,30(47)43-55(49,50)54-34(7)13-14-34)42-27(45)25-17-23(52-28-24-11-10-22(51-8)16-20(24)12-15-40-28)19-44(25)29(46)26(32(2,3)4)41-31(48)53-33(5,6)36(37,38)39;1-6-23-19-36(23,33(44)40-53(46,47)52-24-7-8-24)39-30(42)28-18-26(50-31-27-10-9-25(48-5)17-22(27)11-14-37-31)20-41(28)32(43)29(21-12-15-49-16-13-21)38-34(45)51-35(2,3)4;1-9-19-17-35(19,31(44)40-52(46,47)51-20-10-11-20)39-28(42)24-16-21(49-29-23-12-13-25(48-8)26(36)22(23)14-15-37-29)18-41(24)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;1-6-20-18-35(20,32(43)39-52(45,46)50-22-12-13-22)38-30(41)25-16-23(48-26-17-27(47-7-2)36-24-14-15-51-28(24)26)19-40(25)31(42)29(34(3,4)5)37-33(44)49-21-10-8-9-11-21/h13-15,18-19,24-25,27,29-30H,7-12,16-17,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,42,46);10-12,15-16,21,23,25-26H,9,13-14,17-19H2,1-8H3,(H,41,48)(H,42,45)(H,43,47);9-11,14,17,21,23-24,26,28-29H,6-8,12-13,15-16,18-20H2,1-5H3,(H,38,45)(H,39,42)(H,40,44);12-15,19-21,24,27H,9-11,16-18H2,1-8H3,(H,38,45)(H,39,42)(H,40,44);6,14-15,17,20-23,25,29H,1,7-13,16,18-19H2,2-5H3,(H,37,44)(H,38,41)(H,39,43)/t24-,27?,29+,30-,38-;21-,23-,25+,26-,35-;23-,26?,28+,29+,36-;19-,21-,24+,27-,35-;20-,23-,25+,29-,35-/m11111/s1.
What are the key properties of 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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?
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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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 has a molecular weight of 3859.91 g/mol, XLogP of 19.04, 65 rotatable bonds, 15 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 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;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(2S)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(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 is sourced from PubChem (CID 158446622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).