tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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

C152H198Cl2F15N20O37S4+ — CID 158494321

IUPACtert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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=CCC[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=CCC[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=CCC[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=CCC[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/C36H48F3N5O8S.C30H37F3N4O7S.C25H29F3N4O5S.C20H21F3N2O5.C11H21NO4.C10H5ClF3N.C10H18N2O3S.C10H17NO5.ClH/c1-9-10-17-35(8,31(47)43-53(49,50)22-15-16-22)42-29(45)25-18-21(51-26-19-27(36(37,38)39)40-24-14-12-11-13-23(24)26)20-44(25)30(46)28(33(2,3)4)41-32(48)52-34(5,6)7;1-6-7-14-29(5,26(39)36-45(41,42)19-12-13-19)35-25(38)22-15-18(17-37(22)27(40)44-28(2,3)4)43-23-16-24(30(31,32)33)34-21-11-9-8-10-20(21)23;1-3-4-11-24(2,23(34)32-38(35,36)16-9-10-16)31-22(33)19-12-15(14-29-19)37-20-13-21(25(26,27)28)30-18-8-6-5-7-17(18)20;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;1-3-4-7-10(2,11)9(13)12-16(14,15)8-5-6-8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;/h9,11-14,19,21-22,25,28H,1,10,15-18,20H2,2-8H3,(H,41,48)(H,42,45)(H,43,47);6,8-11,16,18-19,22H,1,7,12-15,17H2,2-5H3,(H,35,38)(H,36,39);3,5-8,13,15-16,19,29H,1,4,9-12,14H2,2H3,(H,31,33)(H,32,34);4-7,9,11,14H,8,10H2,1-3H3,(H,26,27);7H,1-6H3,(H,12,15)(H,13,14);1-5H;3,8H,1,4-7,11H2,2H3,(H,12,13);6-7,12H,4-5H2,1-3H3,(H,13,14);1H/p+1/t21-,25+,28-,35+;18-,22+,29+;15-,19+,24+;11-,14+;7-;;10-;6-,7+;/m11111.01./s1
InChIKeyIGELNIRYSLMGBD-FHMCNYBVSA-O
MW3381.50 g/mol
LogP18.26
Rot. Bonds44

About tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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 158494321) has the molecular formula C152H198Cl2F15N20O37S4+ and a molecular weight of 3381.50 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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 CID158494321
Molecular FormulaC152H198Cl2F15N20O37S4+
Molecular Weight3381.50 g/mol
Exact Mass3378.22
IUPAC Nametert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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=CCC[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=CCC[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=CCC[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=CCC[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/C36H48F3N5O8S.C30H37F3N4O7S.C25H29F3N4O5S.C20H21F3N2O5.C11H21NO4.C10H5ClF3N.C10H18N2O3S.C10H17NO5.ClH/c1-9-10-17-35(8,31(47)43-53(49,50)22-15-16-22)42-29(45)25-18-21(51-26-19-27(36(37,38)39)40-24-14-12-11-13-23(24)26)20-44(25)30(46)28(33(2,3)4)41-32(48)52-34(5,6)7;1-6-7-14-29(5,26(39)36-45(41,42)19-12-13-19)35-25(38)22-15-18(17-37(22)27(40)44-28(2,3)4)43-23-16-24(30(31,32)33)34-21-11-9-8-10-20(21)23;1-3-4-11-24(2,23(34)32-38(35,36)16-9-10-16)31-22(33)19-12-15(14-29-19)37-20-13-21(25(26,27)28)30-18-8-6-5-7-17(18)20;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;1-3-4-7-10(2,11)9(13)12-16(14,15)8-5-6-8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;/h9,11-14,19,21-22,25,28H,1,10,15-18,20H2,2-8H3,(H,41,48)(H,42,45)(H,43,47);6,8-11,16,18-19,22H,1,7,12-15,17H2,2-5H3,(H,35,38)(H,36,39);3,5-8,13,15-16,19,29H,1,4,9-12,14H2,2H3,(H,31,33)(H,32,34);4-7,9,11,14H,8,10H2,1-3H3,(H,26,27);7H,1-6H3,(H,12,15)(H,13,14);1-5H;3,8H,1,4-7,11H2,2H3,(H,12,13);6-7,12H,4-5H2,1-3H3,(H,13,14);1H/p+1/t21-,25+,28-,35+;18-,22+,29+;15-,19+,24+;11-,14+;7-;;10-;6-,7+;/m11111.01./s1
InChIKeyIGELNIRYSLMGBD-FHMCNYBVSA-O
XLogP18.26
TPSA803.60 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds44
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003381.50
LogP ≤ 518.26
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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 158494321) is tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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=CCC[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=CCC[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=CCC[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=CCC[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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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 IGELNIRYSLMGBD-FHMCNYBVSA-O. The full InChI is InChI=1S/C36H48F3N5O8S.C30H37F3N4O7S.C25H29F3N4O5S.C20H21F3N2O5.C11H21NO4.C10H5ClF3N.C10H18N2O3S.C10H17NO5.ClH/c1-9-10-17-35(8,31(47)43-53(49,50)22-15-16-22)42-29(45)25-18-21(51-26-19-27(36(37,38)39)40-24-14-12-11-13-23(24)26)20-44(25)30(46)28(33(2,3)4)41-32(48)52-34(5,6)7;1-6-7-14-29(5,26(39)36-45(41,42)19-12-13-19)35-25(38)22-15-18(17-37(22)27(40)44-28(2,3)4)43-23-16-24(30(31,32)33)34-21-11-9-8-10-20(21)23;1-3-4-11-24(2,23(34)32-38(35,36)16-9-10-16)31-22(33)19-12-15(14-29-19)37-20-13-21(25(26,27)28)30-18-8-6-5-7-17(18)20;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;1-3-4-7-10(2,11)9(13)12-16(14,15)8-5-6-8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;/h9,11-14,19,21-22,25,28H,1,10,15-18,20H2,2-8H3,(H,41,48)(H,42,45)(H,43,47);6,8-11,16,18-19,22H,1,7,12-15,17H2,2-5H3,(H,35,38)(H,36,39);3,5-8,13,15-16,19,29H,1,4,9-12,14H2,2H3,(H,31,33)(H,32,34);4-7,9,11,14H,8,10H2,1-3H3,(H,26,27);7H,1-6H3,(H,12,15)(H,13,14);1-5H;3,8H,1,4-7,11H2,2H3,(H,12,13);6-7,12H,4-5H2,1-3H3,(H,13,14);1H/p+1/t21-,25+,28-,35+;18-,22+,29+;15-,19+,24+;11-,14+;7-;;10-;6-,7+;/m11111.01./s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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 3381.50 g/mol, XLogP of 18.26, 44 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-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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;[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-en-2-yl]azanium;(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxohex-5-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 158494321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).