(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C257H279F2N39O29Si — CID 157403290

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.CC[C@@H]1C2CCC[C@H]3C[C@@H](c4nc5ccc(-c6cc7ccc6C=Cc6ccc(c(-c8ccc9nc([C@@H]%10C[C@@H]%11CCCC%12[C@@H](CO)[C@H](NC(=O)OC)C(=O)N%10[C@@H]%12%11)[nH]c9c8)c6)C=C7)cc5[nH]4)N(C(=O)[C@H]1NC(=O)OC)[C@@H]23.COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(-c3cc4ccc3C=Cc3ccc(c(-c5ccc6nc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)C=C4)cc2[nH]1)C(C)C
InChIInChI=1S/C59H62N8O7.C54H60N8O6.C52H58N8O3.C48H46N8O7.C44H53F2N7O6Si/c1-4-38-39-9-5-7-36-27-48(66(52(36)39)56(69)50(38)64-58(71)73-2)54-60-44-21-19-34(25-46(44)62-54)41-23-30-11-15-32(41)16-12-31-14-18-33(17-13-30)42(24-31)35-20-22-45-47(26-35)63-55(61-45)49-28-37-8-6-10-40-43(29-68)51(65-59(72)74-3)57(70)67(49)53(37)40;1-29(2)47(59-53(65)67-7)51(63)61-27-31(5)21-45(61)49-55-41-19-17-37(25-43(41)57-49)39-23-33-9-13-35(39)15-11-34-10-14-36(16-12-33)40(24-34)38-18-20-42-44(26-38)58-50(56-42)46-22-32(6)28-62(46)52(64)48(30(3)4)60-54(66)68-8;1-5-57(6-2)47(37-17-11-9-12-18-37)51(61)59-29-15-21-43(59)49-53-33-41(55-49)35-23-25-36(26-24-35)46-32-40-31-39(27-28-45(40)63-46)42-34-54-50(56-42)44-22-16-30-60(44)52(62)48(58(7-3)8-4)38-19-13-10-14-20-38;1-61-47(59)53-41(31-11-5-3-6-12-31)45(57)55-23-9-15-37(55)43-49-27-35(51-43)29-17-19-30(20-18-29)40-26-34-25-33(21-22-39(34)63-40)36-28-50-44(52-36)38-16-10-24-56(38)46(58)42(54-48(60)62-2)32-13-7-4-8-14-32;1-24(2)31(18-36(54)58-5)41(55)52-22-44(45,46)19-34(52)39-47-20-33(49-39)27-11-9-26(10-12-27)28-13-15-30-29(17-28)14-16-32-38(30)50-40(48-32)35-21-60(7,8)23-53(35)42(56)37(25(3)4)51-43(57)59-6/h11-26,36-40,43,48-53,68H,4-10,27-29H2,1-3H3,(H,60,62)(H,61,63)(H,64,71)(H,65,72);9-20,23-26,29-32,45-48H,21-22,27-28H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66);9-14,17-20,23-28,31-34,43-44,47-48H,5-8,15-16,21-22,29-30H2,1-4H3,(H,53,55)(H,54,56);3-8,11-14,17-22,25-28,37-38,41-42H,9-10,15-16,23-24H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);9-17,20,24-25,31,34-35,37H,18-19,21-23H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)/t36-,37-,38+,39?,40?,43+,48-,49-,50-,51-,52+,53+;31-,32-,45+,46+,47+,48+;43-,44-,47+,48+;37-,38-,41+,42+;31-,34-,35-,37-/m01000/s1
InChIKeyBNKQHKHMIWYWKE-LISZFZSUSA-N
MW4444.38 g/mol
LogP46.47
Rot. Bonds55

About (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 157403290) has the molecular formula C257H279F2N39O29Si and a molecular weight of 4444.38 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID157403290
Molecular FormulaC257H279F2N39O29Si
Molecular Weight4444.38 g/mol
Exact Mass4441.13
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.CC[C@@H]1C2CCC[C@H]3C[C@@H](c4nc5ccc(-c6cc7ccc6C=Cc6ccc(c(-c8ccc9nc([C@@H]%10C[C@@H]%11CCCC%12[C@@H](CO)[C@H](NC(=O)OC)C(=O)N%10[C@@H]%12%11)[nH]c9c8)c6)C=C7)cc5[nH]4)N(C(=O)[C@H]1NC(=O)OC)[C@@H]23.COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(-c3cc4ccc3C=Cc3ccc(c(-c5ccc6nc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)C=C4)cc2[nH]1)C(C)C
InChIInChI=1S/C59H62N8O7.C54H60N8O6.C52H58N8O3.C48H46N8O7.C44H53F2N7O6Si/c1-4-38-39-9-5-7-36-27-48(66(52(36)39)56(69)50(38)64-58(71)73-2)54-60-44-21-19-34(25-46(44)62-54)41-23-30-11-15-32(41)16-12-31-14-18-33(17-13-30)42(24-31)35-20-22-45-47(26-35)63-55(61-45)49-28-37-8-6-10-40-43(29-68)51(65-59(72)74-3)57(70)67(49)53(37)40;1-29(2)47(59-53(65)67-7)51(63)61-27-31(5)21-45(61)49-55-41-19-17-37(25-43(41)57-49)39-23-33-9-13-35(39)15-11-34-10-14-36(16-12-33)40(24-34)38-18-20-42-44(26-38)58-50(56-42)46-22-32(6)28-62(46)52(64)48(30(3)4)60-54(66)68-8;1-5-57(6-2)47(37-17-11-9-12-18-37)51(61)59-29-15-21-43(59)49-53-33-41(55-49)35-23-25-36(26-24-35)46-32-40-31-39(27-28-45(40)63-46)42-34-54-50(56-42)44-22-16-30-60(44)52(62)48(58(7-3)8-4)38-19-13-10-14-20-38;1-61-47(59)53-41(31-11-5-3-6-12-31)45(57)55-23-9-15-37(55)43-49-27-35(51-43)29-17-19-30(20-18-29)40-26-34-25-33(21-22-39(34)63-40)36-28-50-44(52-36)38-16-10-24-56(38)46(58)42(54-48(60)62-2)32-13-7-4-8-14-32;1-24(2)31(18-36(54)58-5)41(55)52-22-44(45,46)19-34(52)39-47-20-33(49-39)27-11-9-26(10-12-27)28-13-15-30-29(17-28)14-16-32-38(30)50-40(48-32)35-21-60(7,8)23-53(35)42(56)37(25(3)4)51-43(57)59-6/h11-26,36-40,43,48-53,68H,4-10,27-29H2,1-3H3,(H,60,62)(H,61,63)(H,64,71)(H,65,72);9-20,23-26,29-32,45-48H,21-22,27-28H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66);9-14,17-20,23-28,31-34,43-44,47-48H,5-8,15-16,21-22,29-30H2,1-4H3,(H,53,55)(H,54,56);3-8,11-14,17-22,25-28,37-38,41-42H,9-10,15-16,23-24H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);9-17,20,24-25,31,34-35,37H,18-19,21-23H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)/t36-,37-,38+,39?,40?,43+,48-,49-,50-,51-,52+,53+;31-,32-,45+,46+,47+,48+;43-,44-,47+,48+;37-,38-,41+,42+;31-,34-,35-,37-/m01000/s1
InChIKeyBNKQHKHMIWYWKE-LISZFZSUSA-N
XLogP46.47
TPSA837.50 Ų
H-Bond Donors18
H-Bond Acceptors41
Rotatable Bonds55
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004444.38
LogP ≤ 546.47
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1041

Analyze (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(5R)-3,3-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-3-fluorophenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrosilolo[3,4-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162239893
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126543028
methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90145130
methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58426982
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 89467383
methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate
CID 58427119
methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123173665
methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118566042
methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77335654
methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123834830
methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 71535613
methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 160919736

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 157403290) is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.CC[C@@H]1C2CCC[C@H]3C[C@@H](c4nc5ccc(-c6cc7ccc6C=Cc6ccc(c(-c8ccc9nc([C@@H]%10C[C@@H]%11CCCC%12[C@@H](CO)[C@H](NC(=O)OC)C(=O)N%10[C@@H]%12%11)[nH]c9c8)c6)C=C7)cc5[nH]4)N(C(=O)[C@H]1NC(=O)OC)[C@@H]23.COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(-c3cc4ccc3C=Cc3ccc(c(-c5ccc6nc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)C=C4)cc2[nH]1)C(C)C.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is BNKQHKHMIWYWKE-LISZFZSUSA-N. The full InChI is InChI=1S/C59H62N8O7.C54H60N8O6.C52H58N8O3.C48H46N8O7.C44H53F2N7O6Si/c1-4-38-39-9-5-7-36-27-48(66(52(36)39)56(69)50(38)64-58(71)73-2)54-60-44-21-19-34(25-46(44)62-54)41-23-30-11-15-32(41)16-12-31-14-18-33(17-13-30)42(24-31)35-20-22-45-47(26-35)63-55(61-45)49-28-37-8-6-10-40-43(29-68)51(65-59(72)74-3)57(70)67(49)53(37)40;1-29(2)47(59-53(65)67-7)51(63)61-27-31(5)21-45(61)49-55-41-19-17-37(25-43(41)57-49)39-23-33-9-13-35(39)15-11-34-10-14-36(16-12-33)40(24-34)38-18-20-42-44(26-38)58-50(56-42)46-22-32(6)28-62(46)52(64)48(30(3)4)60-54(66)68-8;1-5-57(6-2)47(37-17-11-9-12-18-37)51(61)59-29-15-21-43(59)49-53-33-41(55-49)35-23-25-36(26-24-35)46-32-40-31-39(27-28-45(40)63-46)42-34-54-50(56-42)44-22-16-30-60(44)52(62)48(58(7-3)8-4)38-19-13-10-14-20-38;1-61-47(59)53-41(31-11-5-3-6-12-31)45(57)55-23-9-15-37(55)43-49-27-35(51-43)29-17-19-30(20-18-29)40-26-34-25-33(21-22-39(34)63-40)36-28-50-44(52-36)38-16-10-24-56(38)46(58)42(54-48(60)62-2)32-13-7-4-8-14-32;1-24(2)31(18-36(54)58-5)41(55)52-22-44(45,46)19-34(52)39-47-20-33(49-39)27-11-9-26(10-12-27)28-13-15-30-29(17-28)14-16-32-38(30)50-40(48-32)35-21-60(7,8)23-53(35)42(56)37(25(3)4)51-43(57)59-6/h11-26,36-40,43,48-53,68H,4-10,27-29H2,1-3H3,(H,60,62)(H,61,63)(H,64,71)(H,65,72);9-20,23-26,29-32,45-48H,21-22,27-28H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66);9-14,17-20,23-28,31-34,43-44,47-48H,5-8,15-16,21-22,29-30H2,1-4H3,(H,53,55)(H,54,56);3-8,11-14,17-22,25-28,37-38,41-42H,9-10,15-16,23-24H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);9-17,20,24-25,31,34-35,37H,18-19,21-23H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)/t36-,37-,38+,39?,40?,43+,48-,49-,50-,51-,52+,53+;31-,32-,45+,46+,47+,48+;43-,44-,47+,48+;37-,38-,41+,42+;31-,34-,35-,37-/m01000/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 4444.38 g/mol, XLogP of 46.47, 55 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl (3S)-3-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S,4S,9R,10S,12R)-9-ethyl-2-[6-[11-[2-[(2S,4S,9R,10S,12R)-9-(hydroxymethyl)-10-(methoxycarbonylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[6-[11-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 157403290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).