tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C185H213BrN26O25S7 — CID 161487889

IUPACtert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6SCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C(=O)CCC(=O)OC(C)(C)C)cc4)ccc3c2)[nH]1)C(C)C.COc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(O)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.Cc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(C)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.Cc1c2ccsc2c(C)c2ccsc12
InChIInChI=1S/C43H49N7O5S.C38H44N4O6.C36H44N6O4S2.C35H42N6O6S2.C21H24BrN3O4.C12H10S2/c1-25(2)35(48-40(52)54-6)38(51)50-24-43(15-16-43)21-34(50)36-44-23-33(46-36)31-14-13-29-19-28(11-12-30(29)20-31)26-7-9-27(10-8-26)32-22-45-37(47-32)39-49(17-18-56-39)41(53)55-42(3,4)5;1-23(2)34(41-37(46)47-6)36(45)42-19-7-8-31(42)35-39-22-30(40-35)29-16-15-27-20-26(13-14-28(27)21-29)24-9-11-25(12-10-24)32(43)17-18-33(44)48-38(3,4)5;1-19-21-15-27(23-17-37-31(39-23)25-11-9-13-41(25)33(43)45-35(3,4)5)48-30(21)20(2)22-16-28(47-29(19)22)24-18-38-32(40-24)26-12-10-14-42(26)34(44)46-36(6,7)8;1-34(2,3)46-32(43)40-12-8-10-22(40)30-36-16-20(38-30)24-14-18-26(42)28-19(27(45-7)29(18)49-24)15-25(48-28)21-17-37-31(39-21)23-11-9-13-41(23)33(44)47-35(4,5)6;1-12(2)19(24-21(28)29-3)20(27)25-11-16(26)9-18(25)17-8-14(10-23-17)13-4-6-15(22)7-5-13;1-7-9-3-5-14-12(9)8(2)10-4-6-13-11(7)10/h7-14,19-20,22-23,25,34-35,39H,15-18,21,24H2,1-6H3,(H,44,46)(H,45,47)(H,48,52);9-16,20-23,31,34H,7-8,17-19H2,1-6H3,(H,39,40)(H,41,46);15-18,25-26H,9-14H2,1-8H3,(H,37,39)(H,38,40);14-17,22-23,42H,8-13H2,1-7H3,(H,36,38)(H,37,39);4-7,10,12,18-19H,8-9,11H2,1-3H3,(H,24,28);3-6H,1-2H3/t34-,35-,39-;31-,34-;25-,26-;22-,23-;18-,19-;/m00000./s1
InChIKeyWFFDSIUSMOUHBU-XIJLWPNBSA-N
MW3505.27 g/mol
LogP42.28
Rot. Bonds32

About tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161487889) has the molecular formula C185H213BrN26O25S7 and a molecular weight of 3505.27 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID161487889
Molecular FormulaC185H213BrN26O25S7
Molecular Weight3505.27 g/mol
Exact Mass3501.34
IUPAC Nametert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6SCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C(=O)CCC(=O)OC(C)(C)C)cc4)ccc3c2)[nH]1)C(C)C.COc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(O)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.Cc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(C)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.Cc1c2ccsc2c(C)c2ccsc12
InChIInChI=1S/C43H49N7O5S.C38H44N4O6.C36H44N6O4S2.C35H42N6O6S2.C21H24BrN3O4.C12H10S2/c1-25(2)35(48-40(52)54-6)38(51)50-24-43(15-16-43)21-34(50)36-44-23-33(46-36)31-14-13-29-19-28(11-12-30(29)20-31)26-7-9-27(10-8-26)32-22-45-37(47-32)39-49(17-18-56-39)41(53)55-42(3,4)5;1-23(2)34(41-37(46)47-6)36(45)42-19-7-8-31(42)35-39-22-30(40-35)29-16-15-27-20-26(13-14-28(27)21-29)24-9-11-25(12-10-24)32(43)17-18-33(44)48-38(3,4)5;1-19-21-15-27(23-17-37-31(39-23)25-11-9-13-41(25)33(43)45-35(3,4)5)48-30(21)20(2)22-16-28(47-29(19)22)24-18-38-32(40-24)26-12-10-14-42(26)34(44)46-36(6,7)8;1-34(2,3)46-32(43)40-12-8-10-22(40)30-36-16-20(38-30)24-14-18-26(42)28-19(27(45-7)29(18)49-24)15-25(48-28)21-17-37-31(39-21)23-11-9-13-41(23)33(44)47-35(4,5)6;1-12(2)19(24-21(28)29-3)20(27)25-11-16(26)9-18(25)17-8-14(10-23-17)13-4-6-15(22)7-5-13;1-7-9-3-5-14-12(9)8(2)10-4-6-13-11(7)10/h7-14,19-20,22-23,25,34-35,39H,15-18,21,24H2,1-6H3,(H,44,46)(H,45,47)(H,48,52);9-16,20-23,31,34H,7-8,17-19H2,1-6H3,(H,39,40)(H,41,46);15-18,25-26H,9-14H2,1-8H3,(H,37,39)(H,38,40);14-17,22-23,42H,8-13H2,1-7H3,(H,36,38)(H,37,39);4-7,10,12,18-19H,8-9,11H2,1-3H3,(H,24,28);3-6H,1-2H3/t34-,35-,39-;31-,34-;25-,26-;22-,23-;18-,19-;/m00000./s1
InChIKeyWFFDSIUSMOUHBU-XIJLWPNBSA-N
XLogP42.28
TPSA626.64 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003505.27
LogP ≤ 542.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Analyze tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;(13-methyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl) trifluoromethanesulfonate
CID 157112466
tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86708730
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-isocyano-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161408487
methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 147528941
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
CID 157158016
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 158429263
tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157352390
methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate
CID 89010729
tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681978
tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 159819147
methyl N-[1-[6-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620650
methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91232448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161487889) is tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6SCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C(=O)CCC(=O)OC(C)(C)C)cc4)ccc3c2)[nH]1)C(C)C.COc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(O)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.Cc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(C)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.Cc1c2ccsc2c(C)c2ccsc12.
What is the InChIKey of tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WFFDSIUSMOUHBU-XIJLWPNBSA-N. The full InChI is InChI=1S/C43H49N7O5S.C38H44N4O6.C36H44N6O4S2.C35H42N6O6S2.C21H24BrN3O4.C12H10S2/c1-25(2)35(48-40(52)54-6)38(51)50-24-43(15-16-43)21-34(50)36-44-23-33(46-36)31-14-13-29-19-28(11-12-30(29)20-31)26-7-9-27(10-8-26)32-22-45-37(47-32)39-49(17-18-56-39)41(53)55-42(3,4)5;1-23(2)34(41-37(46)47-6)36(45)42-19-7-8-31(42)35-39-22-30(40-35)29-16-15-27-20-26(13-14-28(27)21-29)24-9-11-25(12-10-24)32(43)17-18-33(44)48-38(3,4)5;1-19-21-15-27(23-17-37-31(39-23)25-11-9-13-41(25)33(43)45-35(3,4)5)48-30(21)20(2)22-16-28(47-29(19)22)24-18-38-32(40-24)26-12-10-14-42(26)34(44)46-36(6,7)8;1-34(2,3)46-32(43)40-12-8-10-22(40)30-36-16-20(38-30)24-14-18-26(42)28-19(27(45-7)29(18)49-24)15-25(48-28)21-17-37-31(39-21)23-11-9-13-41(23)33(44)47-35(4,5)6;1-12(2)19(24-21(28)29-3)20(27)25-11-16(26)9-18(25)17-8-14(10-23-17)13-4-6-15(22)7-5-13;1-7-9-3-5-14-12(9)8(2)10-4-6-13-11(7)10/h7-14,19-20,22-23,25,34-35,39H,15-18,21,24H2,1-6H3,(H,44,46)(H,45,47)(H,48,52);9-16,20-23,31,34H,7-8,17-19H2,1-6H3,(H,39,40)(H,41,46);15-18,25-26H,9-14H2,1-8H3,(H,37,39)(H,38,40);14-17,22-23,42H,8-13H2,1-7H3,(H,36,38)(H,37,39);4-7,10,12,18-19H,8-9,11H2,1-3H3,(H,24,28);3-6H,1-2H3/t34-,35-,39-;31-,34-;25-,26-;22-,23-;18-,19-;/m00000./s1.
What are the key properties of tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3505.27 g/mol, XLogP of 42.28, 32 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4,8-dimethyl-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate;tert-butyl 4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4-oxobutanoate;4,8-dimethylthieno[2,3-f][1]benzothiole;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161487889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).