tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride

C148H190Cl2F15N20O37S4+ — CID 159481365

IUPACtert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride
SMILESC=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[NH2+]1)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)([NH3+])C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.FC(F)(F)c1cc(Cl)c2ccccc2n1.[Cl-]
InChIInChI=1S/C35H46F3N5O8S.C29H35F3N4O7S.C24H27F3N4O5S.C20H21F3N2O5.C11H21NO4.C10H5ClF3N.C10H17NO5.C9H16N2O3S.ClH/c1-9-16-34(8,30(46)42-52(48,49)21-14-15-21)41-28(44)24-17-20(50-25-18-26(35(36,37)38)39-23-13-11-10-12-22(23)25)19-43(24)29(45)27(32(2,3)4)40-31(47)51-33(5,6)7;1-6-13-28(5,25(38)35-44(40,41)18-11-12-18)34-24(37)21-14-17(16-36(21)26(39)43-27(2,3)4)42-22-15-23(29(30,31)32)33-20-10-8-7-9-19(20)22;1-3-10-23(2,22(33)31-37(34,35)15-8-9-15)30-21(32)18-11-14(13-28-18)36-19-12-20(24(25,26)27)29-17-7-5-4-6-16(17)19;1-19(2,3)30-18(28)25-10-11(8-14(25)17(26)27)29-15-9-16(20(21,22)23)24-13-7-5-4-6-12(13)15;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-3-6-9(2,10)8(12)11-15(13,14)7-4-5-7;/h9-13,18,20-21,24,27H,1,14-17,19H2,2-8H3,(H,40,47)(H,41,44)(H,42,46);6-10,15,17-18,21H,1,11-14,16H2,2-5H3,(H,34,37)(H,35,38);3-7,12,14-15,18,28H,1,8-11,13H2,2H3,(H,30,32)(H,31,33);4-7,9,11,14H,8,10H2,1-3H3,(H,26,27);7H,1-6H3,(H,12,15)(H,13,14);1-5H;6-7,12H,4-5H2,1-3H3,(H,13,14);3,7H,1,4-6,10H2,2H3,(H,11,12);1H/p+1/t20-,24+,27-,34-;17-,21+,28-;14-,18+,23-;11-,14+;7-;;6-,7+;9-;/m11111.11./s1
InChIKeyQRZGYQANUJOTFN-QXZKKJNNSA-O
MW3325.39 g/mol
LogP16.70
Rot. Bonds40

About tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride

tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride (PubChem CID 159481365) has the molecular formula C148H190Cl2F15N20O37S4+ and a molecular weight of 3325.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride
PubChem CID159481365
Molecular FormulaC148H190Cl2F15N20O37S4+
Molecular Weight3325.39 g/mol
Exact Mass3322.16
IUPAC Nametert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride
SMILESC=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[NH2+]1)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)([NH3+])C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.FC(F)(F)c1cc(Cl)c2ccccc2n1.[Cl-]
InChIInChI=1S/C35H46F3N5O8S.C29H35F3N4O7S.C24H27F3N4O5S.C20H21F3N2O5.C11H21NO4.C10H5ClF3N.C10H17NO5.C9H16N2O3S.ClH/c1-9-16-34(8,30(46)42-52(48,49)21-14-15-21)41-28(44)24-17-20(50-25-18-26(35(36,37)38)39-23-13-11-10-12-22(23)25)19-43(24)29(45)27(32(2,3)4)40-31(47)51-33(5,6)7;1-6-13-28(5,25(38)35-44(40,41)18-11-12-18)34-24(37)21-14-17(16-36(21)26(39)43-27(2,3)4)42-22-15-23(29(30,31)32)33-20-10-8-7-9-19(20)22;1-3-10-23(2,22(33)31-37(34,35)15-8-9-15)30-21(32)18-11-14(13-28-18)36-19-12-20(24(25,26)27)29-17-7-5-4-6-16(17)19;1-19(2,3)30-18(28)25-10-11(8-14(25)17(26)27)29-15-9-16(20(21,22)23)24-13-7-5-4-6-12(13)15;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-3-6-9(2,10)8(12)11-15(13,14)7-4-5-7;/h9-13,18,20-21,24,27H,1,14-17,19H2,2-8H3,(H,40,47)(H,41,44)(H,42,46);6-10,15,17-18,21H,1,11-14,16H2,2-5H3,(H,34,37)(H,35,38);3-7,12,14-15,18,28H,1,8-11,13H2,2H3,(H,30,32)(H,31,33);4-7,9,11,14H,8,10H2,1-3H3,(H,26,27);7H,1-6H3,(H,12,15)(H,13,14);1-5H;6-7,12H,4-5H2,1-3H3,(H,13,14);3,7H,1,4-6,10H2,2H3,(H,11,12);1H/p+1/t20-,24+,27-,34-;17-,21+,28-;14-,18+,23-;11-,14+;7-;;6-,7+;9-;/m11111.11./s1
InChIKeyQRZGYQANUJOTFN-QXZKKJNNSA-O
XLogP16.70
TPSA803.60 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds40
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003325.39
LogP ≤ 516.70
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline
CID 159311258
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595705
tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593860
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593899
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 130178923
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate
CID 129082428
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
CID 130178865
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58594015
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 141252959
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16729699
tert-butyl N-[1-[4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride (CID 159481365) is tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride is C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[NH2+]1)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)([NH3+])C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.FC(F)(F)c1cc(Cl)c2ccccc2n1.[Cl-].
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride?
The InChIKey is QRZGYQANUJOTFN-QXZKKJNNSA-O. The full InChI is InChI=1S/C35H46F3N5O8S.C29H35F3N4O7S.C24H27F3N4O5S.C20H21F3N2O5.C11H21NO4.C10H5ClF3N.C10H17NO5.C9H16N2O3S.ClH/c1-9-16-34(8,30(46)42-52(48,49)21-14-15-21)41-28(44)24-17-20(50-25-18-26(35(36,37)38)39-23-13-11-10-12-22(23)25)19-43(24)29(45)27(32(2,3)4)40-31(47)51-33(5,6)7;1-6-13-28(5,25(38)35-44(40,41)18-11-12-18)34-24(37)21-14-17(16-36(21)26(39)43-27(2,3)4)42-22-15-23(29(30,31)32)33-20-10-8-7-9-19(20)22;1-3-10-23(2,22(33)31-37(34,35)15-8-9-15)30-21(32)18-11-14(13-28-18)36-19-12-20(24(25,26)27)29-17-7-5-4-6-16(17)19;1-19(2,3)30-18(28)25-10-11(8-14(25)17(26)27)29-15-9-16(20(21,22)23)24-13-7-5-4-6-12(13)15;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-3-6-9(2,10)8(12)11-15(13,14)7-4-5-7;/h9-13,18,20-21,24,27H,1,14-17,19H2,2-8H3,(H,40,47)(H,41,44)(H,42,46);6-10,15,17-18,21H,1,11-14,16H2,2-5H3,(H,34,37)(H,35,38);3-7,12,14-15,18,28H,1,8-11,13H2,2H3,(H,30,32)(H,31,33);4-7,9,11,14H,8,10H2,1-3H3,(H,26,27);7H,1-6H3,(H,12,15)(H,13,14);1-5H;6-7,12H,4-5H2,1-3H3,(H,13,14);3,7H,1,4-6,10H2,2H3,(H,11,12);1H/p+1/t20-,24+,27-,34-;17-,21+,28-;14-,18+,23-;11-,14+;7-;;6-,7+;9-;/m11111.11./s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride?
tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride has a molecular weight of 3325.39 g/mol, XLogP of 16.70, 40 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-2-(trifluoromethyl)quinoline;[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]azanium;(2S,4R)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;chloride is sourced from PubChem (CID 159481365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).