(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride

C166H199Cl3F12N22O37S6 — CID 157454836

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC1=NCCCS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.Cl.Cl.S=C=NCCCCl
InChIInChI=1S/C42H50F3N5O10S.C41H47F3N6O8S2.C37H42F3N5O8S.C31H31F3N4O7S.C11H21NO4.C4H6ClNS.2ClH/c1-9-25-21-41(25,37(53)49-61(55,56)29-15-16-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38(54)60-40(5,6)7)58-35-30-17-14-27(57-8)18-24(30)19-31(46-35)23-10-12-26(13-11-23)59-42(43,44)45;1-6-25-21-40(25,37(53)49-60(54,55)29-13-14-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38-45-16-7-17-59-38)57-35-30-15-12-27(56-5)18-24(30)19-31(46-35)23-8-10-26(11-9-23)58-41(42,43)44;1-6-22-18-36(22,34(48)44-54(49,50)26-12-13-26)43-31(46)29-17-25(19-45(29)33(47)30(41)35(2,3)4)52-32-27-14-11-24(51-5)15-21(27)16-28(42-32)20-7-9-23(10-8-20)53-37(38,39)40;1-3-19-15-30(19,29(40)38-46(41,42)23-9-10-23)37-27(39)26-14-22(16-35-26)44-28-24-11-8-21(43-2)12-18(24)13-25(36-28)17-4-6-20(7-5-17)45-31(32,33)34;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;5-2-1-3-6-4-7;;/h9-14,17-19,25,28-29,32-33H,1,15-16,20-22H2,2-8H3,(H,47,54)(H,48,51)(H,49,53);6,8-12,15,18-19,25,28-29,32-33H,1,7,13-14,16-17,20-22H2,2-5H3,(H,45,47)(H,48,51)(H,49,53);6-11,14-16,22,25-26,29-30H,1,12-13,17-19,41H2,2-5H3,(H,43,46)(H,44,48);3-8,11-13,19,22-23,26,35H,1,9-10,14-16H2,2H3,(H,37,39)(H,38,40);7H,1-6H3,(H,12,15)(H,13,14);1-3H2;2*1H/t25-,28-,32+,33-,41-;25-,28-,32+,33-,40-;22-,25-,29+,30-,36-;19-,22-,26+,30-;7-;;;/m11111.../s1
InChIKeyVWADSNRVHAYYMO-ZDNHTWJSSA-N
MW3621.27 g/mol
LogP23.45
Rot. Bonds54

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride (PubChem CID 157454836) has the molecular formula C166H199Cl3F12N22O37S6 and a molecular weight of 3621.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride
PubChem CID157454836
Molecular FormulaC166H199Cl3F12N22O37S6
Molecular Weight3621.27 g/mol
Exact Mass3617.16
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC1=NCCCS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.Cl.Cl.S=C=NCCCCl
InChIInChI=1S/C42H50F3N5O10S.C41H47F3N6O8S2.C37H42F3N5O8S.C31H31F3N4O7S.C11H21NO4.C4H6ClNS.2ClH/c1-9-25-21-41(25,37(53)49-61(55,56)29-15-16-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38(54)60-40(5,6)7)58-35-30-17-14-27(57-8)18-24(30)19-31(46-35)23-10-12-26(13-11-23)59-42(43,44)45;1-6-25-21-40(25,37(53)49-60(54,55)29-13-14-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38-45-16-7-17-59-38)57-35-30-15-12-27(56-5)18-24(30)19-31(46-35)23-8-10-26(11-9-23)58-41(42,43)44;1-6-22-18-36(22,34(48)44-54(49,50)26-12-13-26)43-31(46)29-17-25(19-45(29)33(47)30(41)35(2,3)4)52-32-27-14-11-24(51-5)15-21(27)16-28(42-32)20-7-9-23(10-8-20)53-37(38,39)40;1-3-19-15-30(19,29(40)38-46(41,42)23-9-10-23)37-27(39)26-14-22(16-35-26)44-28-24-11-8-21(43-2)12-18(24)13-25(36-28)17-4-6-20(7-5-17)45-31(32,33)34;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;5-2-1-3-6-4-7;;/h9-14,17-19,25,28-29,32-33H,1,15-16,20-22H2,2-8H3,(H,47,54)(H,48,51)(H,49,53);6,8-12,15,18-19,25,28-29,32-33H,1,7,13-14,16-17,20-22H2,2-5H3,(H,45,47)(H,48,51)(H,49,53);6-11,14-16,22,25-26,29-30H,1,12-13,17-19,41H2,2-5H3,(H,43,46)(H,44,48);3-8,11-13,19,22-23,26,35H,1,9-10,14-16H2,2H3,(H,37,39)(H,38,40);7H,1-6H3,(H,12,15)(H,13,14);1-3H2;2*1H/t25-,28-,32+,33-,41-;25-,28-,32+,33-,40-;22-,25-,29+,30-,36-;19-,22-,26+,30-;7-;;;/m11111.../s1
InChIKeyVWADSNRVHAYYMO-ZDNHTWJSSA-N
XLogP23.45
TPSA781.37 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds54
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003621.27
LogP ≤ 523.45
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

Analyze (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride (CID 157454836) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC1=NCCCS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.Cl.Cl.S=C=NCCCCl.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?
The InChIKey is VWADSNRVHAYYMO-ZDNHTWJSSA-N. The full InChI is InChI=1S/C42H50F3N5O10S.C41H47F3N6O8S2.C37H42F3N5O8S.C31H31F3N4O7S.C11H21NO4.C4H6ClNS.2ClH/c1-9-25-21-41(25,37(53)49-61(55,56)29-15-16-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38(54)60-40(5,6)7)58-35-30-17-14-27(57-8)18-24(30)19-31(46-35)23-10-12-26(13-11-23)59-42(43,44)45;1-6-25-21-40(25,37(53)49-60(54,55)29-13-14-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38-45-16-7-17-59-38)57-35-30-15-12-27(56-5)18-24(30)19-31(46-35)23-8-10-26(11-9-23)58-41(42,43)44;1-6-22-18-36(22,34(48)44-54(49,50)26-12-13-26)43-31(46)29-17-25(19-45(29)33(47)30(41)35(2,3)4)52-32-27-14-11-24(51-5)15-21(27)16-28(42-32)20-7-9-23(10-8-20)53-37(38,39)40;1-3-19-15-30(19,29(40)38-46(41,42)23-9-10-23)37-27(39)26-14-22(16-35-26)44-28-24-11-8-21(43-2)12-18(24)13-25(36-28)17-4-6-20(7-5-17)45-31(32,33)34;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;5-2-1-3-6-4-7;;/h9-14,17-19,25,28-29,32-33H,1,15-16,20-22H2,2-8H3,(H,47,54)(H,48,51)(H,49,53);6,8-12,15,18-19,25,28-29,32-33H,1,7,13-14,16-17,20-22H2,2-5H3,(H,45,47)(H,48,51)(H,49,53);6-11,14-16,22,25-26,29-30H,1,12-13,17-19,41H2,2-5H3,(H,43,46)(H,44,48);3-8,11-13,19,22-23,26,35H,1,9-10,14-16H2,2H3,(H,37,39)(H,38,40);7H,1-6H3,(H,12,15)(H,13,14);1-3H2;2*1H/t25-,28-,32+,33-,41-;25-,28-,32+,33-,40-;22-,25-,29+,30-,36-;19-,22-,26+,30-;7-;;;/m11111.../s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride has a molecular weight of 3621.27 g/mol, XLogP of 23.45, 54 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-chloro-3-isothiocyanatopropane;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride is sourced from PubChem (CID 157454836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).