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

C145H203F3N22O40S4 — CID 157245428

IUPACtert-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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.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)OC(C)(C)C(F)(F)F.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)COC)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C37H53N5O11S.C36H50F3N5O10S.C36H50N6O10S.C36H50N6O9S/c1-10-23-19-37(23,32(45)41-54(47,48)53-36(7)14-15-36)40-29(43)27-18-25(51-30-26-12-11-24(50-9)17-22(26)13-16-38-30)20-42(27)31(44)28(34(2,3)4)39-33(46)52-35(5,6)21-49-8;1-11-21-18-35(21,30(47)43-55(49,50)54-34(8,9)36(37,38)39)42-27(45)25-17-23(52-28-24-13-12-22(51-10)16-20(24)14-15-40-28)19-44(25)29(46)26(32(2,3)4)41-31(48)53-33(5,6)7;1-7-23-20-36(23,32(45)40-53(47,48)52-35(5)11-12-35)39-29(43)27-19-25(51-30-26-9-8-24(49-6)18-22(26)10-13-37-30)21-42(27)31(44)28(34(2,3)4)38-33(46)41-14-16-50-17-15-41;1-7-23-20-36(23,32(45)40-52(47,48)51-35(5)13-14-35)39-29(43)27-19-25(50-30-26-11-10-24(49-6)18-22(26)12-15-37-30)21-42(27)31(44)28(34(2,3)4)38-33(46)41-16-8-9-17-41/h11-13,16-17,23,25,27-28H,10,14-15,18-21H2,1-9H3,(H,39,46)(H,40,43)(H,41,45);12-16,21,23,25-26H,11,17-19H2,1-10H3,(H,41,48)(H,42,45)(H,43,47);8-10,13,18,23,25,27-28H,7,11-12,14-17,19-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,45);10-12,15,18,23,25,27-28H,7-9,13-14,16-17,19-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,45)/t23-,25-,27+,28-,37-;21-,23-,25+,26-,35-;2*23-,25-,27+,28-,36-/m1111/s1
InChIKeyAVRWNZVLQSLXLC-UTZDEWPFSA-N
MW3079.59 g/mol
LogP13.20
Rot. Bonds51

About 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

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 (PubChem CID 157245428) has the molecular formula C145H203F3N22O40S4 and a molecular weight of 3079.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157245428
Molecular FormulaC145H203F3N22O40S4
Molecular Weight3079.59 g/mol
Exact Mass3077.34
IUPAC Nametert-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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.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)OC(C)(C)C(F)(F)F.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)COC)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C37H53N5O11S.C36H50F3N5O10S.C36H50N6O10S.C36H50N6O9S/c1-10-23-19-37(23,32(45)41-54(47,48)53-36(7)14-15-36)40-29(43)27-18-25(51-30-26-12-11-24(50-9)17-22(26)13-16-38-30)20-42(27)31(44)28(34(2,3)4)39-33(46)52-35(5,6)21-49-8;1-11-21-18-35(21,30(47)43-55(49,50)54-34(8,9)36(37,38)39)42-27(45)25-17-23(52-28-24-13-12-22(51-10)16-20(24)14-15-40-28)19-44(25)29(46)26(32(2,3)4)41-31(48)53-33(5,6)7;1-7-23-20-36(23,32(45)40-53(47,48)52-35(5)11-12-35)39-29(43)27-19-25(51-30-26-9-8-24(49-6)18-22(26)10-13-37-30)21-42(27)31(44)28(34(2,3)4)38-33(46)41-14-16-50-17-15-41;1-7-23-20-36(23,32(45)40-52(47,48)51-35(5)13-14-35)39-29(43)27-19-25(50-30-26-11-10-24(49-6)18-22(26)12-15-37-30)21-42(27)31(44)28(34(2,3)4)38-33(46)41-16-8-9-17-41/h11-13,16-17,23,25,27-28H,10,14-15,18-21H2,1-9H3,(H,39,46)(H,40,43)(H,41,45);12-16,21,23,25-26H,11,17-19H2,1-10H3,(H,41,48)(H,42,45)(H,43,47);8-10,13,18,23,25,27-28H,7,11-12,14-17,19-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,45);10-12,15,18,23,25,27-28H,7-9,13-14,16-17,19-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,45)/t23-,25-,27+,28-,37-;21-,23-,25+,26-,35-;2*23-,25-,27+,28-,36-/m1111/s1
InChIKeyAVRWNZVLQSLXLC-UTZDEWPFSA-N
XLogP13.20
TPSA772.72 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds51
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003079.59
LogP ≤ 513.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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 25213715
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25215202
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25215437
(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 57785188
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785226
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785294
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-ethylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785370
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785411
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785485
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-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
CID 57785507
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[6-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785679
tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89977454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.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)OC(C)(C)C(F)(F)F.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)COC)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of 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?
The InChIKey is AVRWNZVLQSLXLC-UTZDEWPFSA-N. The full InChI is InChI=1S/C37H53N5O11S.C36H50F3N5O10S.C36H50N6O10S.C36H50N6O9S/c1-10-23-19-37(23,32(45)41-54(47,48)53-36(7)14-15-36)40-29(43)27-18-25(51-30-26-12-11-24(50-9)17-22(26)13-16-38-30)20-42(27)31(44)28(34(2,3)4)39-33(46)52-35(5,6)21-49-8;1-11-21-18-35(21,30(47)43-55(49,50)54-34(8,9)36(37,38)39)42-27(45)25-17-23(52-28-24-13-12-22(51-10)16-20(24)14-15-40-28)19-44(25)29(46)26(32(2,3)4)41-31(48)53-33(5,6)7;1-7-23-20-36(23,32(45)40-53(47,48)52-35(5)11-12-35)39-29(43)27-19-25(51-30-26-9-8-24(49-6)18-22(26)10-13-37-30)21-42(27)31(44)28(34(2,3)4)38-33(46)41-14-16-50-17-15-41;1-7-23-20-36(23,32(45)40-52(47,48)51-35(5)13-14-35)39-29(43)27-19-25(50-30-26-11-10-24(49-6)18-22(26)12-15-37-30)21-42(27)31(44)28(34(2,3)4)38-33(46)41-16-8-9-17-41/h11-13,16-17,23,25,27-28H,10,14-15,18-21H2,1-9H3,(H,39,46)(H,40,43)(H,41,45);12-16,21,23,25-26H,11,17-19H2,1-10H3,(H,41,48)(H,42,45)(H,43,47);8-10,13,18,23,25,27-28H,7,11-12,14-17,19-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,45);10-12,15,18,23,25,27-28H,7-9,13-14,16-17,19-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,45)/t23-,25-,27+,28-,37-;21-,23-,25+,26-,35-;2*23-,25-,27+,28-,36-/m1111/s1.
What are the key properties of 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?
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 has a molecular weight of 3079.59 g/mol, XLogP of 13.20, 51 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157245428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).