2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C188H195F12N19O33S6 — CID 161390571

IUPAC2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)C(Cc1nc(C)c(C(=O)N(C)C)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1ccc(C(=O)CC(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1cccc(CC(C)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)OC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C50H53F3N4O8S.C48H49F3N4O8S.C46H49F3N6O8S2.C44H44F3N5O9S2/c1-7-32-25-49(32,47(61)56-66(62,63)35-20-21-35)26-40(59)38-24-34(27-57(38)46(60)37(48(4,5)6)23-29-12-14-30(15-13-29)39(58)22-28(2)3)64-45-43-42(36-10-8-9-11-41(36)65-43)54-44(55-45)31-16-18-33(19-17-31)50(51,52)53;1-6-31-24-47(31,45(59)54-64(60,61)34-18-19-34)25-38(57)37-23-33(26-55(37)44(58)36(46(3,4)5)22-29-11-9-10-28(21-29)20-27(2)56)62-43-41-40(35-12-7-8-13-39(35)63-41)52-42(53-43)30-14-16-32(17-15-30)48(49,50)51;1-8-26-21-45(26,43(59)53-65(60,61)29-17-18-29)22-33(56)32-19-28(23-55(32)41(57)31(44(3,4)5)20-35-50-24(2)38(64-35)42(58)54(6)7)62-40-37-36(30-11-9-10-12-34(30)63-37)51-39(52-40)25-13-15-27(16-14-25)46(47,48)49;1-6-24-19-43(24,41(56)51-63(57,58)27-15-16-27)20-32(53)31-17-26(21-52(31)39(54)29(42(2,3)4)18-34-48-30(22-62-34)40(55)59-5)60-38-36-35(28-9-7-8-10-33(28)61-36)49-37(50-38)23-11-13-25(14-12-23)44(45,46)47/h7-19,28,32,34-35,37-38H,1,20-27H2,2-6H3,(H,56,61);6-17,21,31,33-34,36-37H,1,18-20,22-26H2,2-5H3,(H,54,59);8-16,26,28-29,31-32H,1,17-23H2,2-7H3,(H,53,59);6-14,22,24,26-27,29,31H,1,15-21H2,2-5H3,(H,51,56)/t32-,34-,37-,38+,49-;31-,33-,36-,37+,47-;26-,28-,31?,32+,45-;24-,26-,29-,31+,43-/m1111/s1
InChIKeyVSXXXOYOESFENH-BJOJOSJYSA-N
MW3669.11 g/mol
LogP32.37
Rot. Bonds59

About 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 161390571) has the molecular formula C188H195F12N19O33S6 and a molecular weight of 3669.11 g/mol. Its IUPAC name is 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
PubChem CID161390571
Molecular FormulaC188H195F12N19O33S6
Molecular Weight3669.11 g/mol
Exact Mass3666.23
IUPAC Name2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)C(Cc1nc(C)c(C(=O)N(C)C)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1ccc(C(=O)CC(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1cccc(CC(C)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)OC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C50H53F3N4O8S.C48H49F3N4O8S.C46H49F3N6O8S2.C44H44F3N5O9S2/c1-7-32-25-49(32,47(61)56-66(62,63)35-20-21-35)26-40(59)38-24-34(27-57(38)46(60)37(48(4,5)6)23-29-12-14-30(15-13-29)39(58)22-28(2)3)64-45-43-42(36-10-8-9-11-41(36)65-43)54-44(55-45)31-16-18-33(19-17-31)50(51,52)53;1-6-31-24-47(31,45(59)54-64(60,61)34-18-19-34)25-38(57)37-23-33(26-55(37)44(58)36(46(3,4)5)22-29-11-9-10-28(21-29)20-27(2)56)62-43-41-40(35-12-7-8-13-39(35)63-41)52-42(53-43)30-14-16-32(17-15-30)48(49,50)51;1-8-26-21-45(26,43(59)53-65(60,61)29-17-18-29)22-33(56)32-19-28(23-55(32)41(57)31(44(3,4)5)20-35-50-24(2)38(64-35)42(58)54(6)7)62-40-37-36(30-11-9-10-12-34(30)63-37)51-39(52-40)25-13-15-27(16-14-25)46(47,48)49;1-6-24-19-43(24,41(56)51-63(57,58)27-15-16-27)20-32(53)31-17-26(21-52(31)39(54)29(42(2,3)4)18-34-48-30(22-62-34)40(55)59-5)60-38-36-35(28-9-7-8-10-33(28)61-36)49-37(50-38)23-11-13-25(14-12-23)44(45,46)47/h7-19,28,32,34-35,37-38H,1,20-27H2,2-6H3,(H,56,61);6-17,21,31,33-34,36-37H,1,18-20,22-26H2,2-5H3,(H,54,59);8-16,26,28-29,31-32H,1,17-23H2,2-7H3,(H,53,59);6-14,22,24,26-27,29,31H,1,15-21H2,2-5H3,(H,51,56)/t32-,34-,37-,38+,49-;31-,33-,36-,37+,47-;26-,28-,31?,32+,45-;24-,26-,29-,31+,43-/m1111/s1
InChIKeyVSXXXOYOESFENH-BJOJOSJYSA-N
XLogP32.37
TPSA701.61 Ų
H-Bond Donors4
H-Bond Acceptors45
Rotatable Bonds59
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003669.11
LogP ≤ 532.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1045

Analyze 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 161390571) is 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)C(Cc1nc(C)c(C(=O)N(C)C)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1ccc(C(=O)CC(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1cccc(CC(C)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)OC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is VSXXXOYOESFENH-BJOJOSJYSA-N. The full InChI is InChI=1S/C50H53F3N4O8S.C48H49F3N4O8S.C46H49F3N6O8S2.C44H44F3N5O9S2/c1-7-32-25-49(32,47(61)56-66(62,63)35-20-21-35)26-40(59)38-24-34(27-57(38)46(60)37(48(4,5)6)23-29-12-14-30(15-13-29)39(58)22-28(2)3)64-45-43-42(36-10-8-9-11-41(36)65-43)54-44(55-45)31-16-18-33(19-17-31)50(51,52)53;1-6-31-24-47(31,45(59)54-64(60,61)34-18-19-34)25-38(57)37-23-33(26-55(37)44(58)36(46(3,4)5)22-29-11-9-10-28(21-29)20-27(2)56)62-43-41-40(35-12-7-8-13-39(35)63-41)52-42(53-43)30-14-16-32(17-15-30)48(49,50)51;1-8-26-21-45(26,43(59)53-65(60,61)29-17-18-29)22-33(56)32-19-28(23-55(32)41(57)31(44(3,4)5)20-35-50-24(2)38(64-35)42(58)54(6)7)62-40-37-36(30-11-9-10-12-34(30)63-37)51-39(52-40)25-13-15-27(16-14-25)46(47,48)49;1-6-24-19-43(24,41(56)51-63(57,58)27-15-16-27)20-32(53)31-17-26(21-52(31)39(54)29(42(2,3)4)18-34-48-30(22-62-34)40(55)59-5)60-38-36-35(28-9-7-8-10-33(28)61-36)49-37(50-38)23-11-13-25(14-12-23)44(45,46)47/h7-19,28,32,34-35,37-38H,1,20-27H2,2-6H3,(H,56,61);6-17,21,31,33-34,36-37H,1,18-20,22-26H2,2-5H3,(H,54,59);8-16,26,28-29,31-32H,1,17-23H2,2-7H3,(H,53,59);6-14,22,24,26-27,29,31H,1,15-21H2,2-5H3,(H,51,56)/t32-,34-,37-,38+,49-;31-,33-,36-,37+,47-;26-,28-,31?,32+,45-;24-,26-,29-,31+,43-/m1111/s1.
What are the key properties of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 3669.11 g/mol, XLogP of 32.37, 59 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(3-methylbutanoyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[3-(2-oxopropyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).