(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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C209H246F2N32O23Si — CID 158552325

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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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.COC(=O)N[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)N1C[C@H](C)C[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)[C@@H](C)CO)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)CO
InChIInChI=1S/C60H72N8O8.C54H64N8O6.C52H58N8O3.C43H52F2N8O6Si/c1-33(31-69)53(65-59(73)75-3)57(71)67-49-11-7-5-9-41(49)29-51(67)55-61-45-23-21-39(27-47(45)63-55)43-25-35-13-17-37(43)19-15-36-14-18-38(20-16-35)44(26-36)40-22-24-46-48(28-40)64-56(62-46)52-30-42-10-6-8-12-50(42)68(52)58(72)54(34(2)32-70)66-60(74)76-4;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;1-23(2)34(50-41(56)58-5)39(54)52-21-43(44,45)18-32(52)37-46-19-31(48-37)26-11-9-25(10-12-26)27-13-15-29-28(17-27)14-16-30-36(29)49-38(47-30)33-20-60(7,8)22-53(33)40(55)35(24(3)4)51-42(57)59-6/h13-14,17-18,21-28,33-34,41-42,49-54,69-70H,5-12,15-16,19-20,29-32H2,1-4H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74);9-10,13-14,17-20,23-26,29-32,45-48H,11-12,15-16,21-22,27-28H2,1-8H3,(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);9-17,19,23-24,32-35H,18,20-22H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,41-,42-,49-,50-,51-,52-,53-,54-;31-,32-,45+,46+,47+,48+;43-,44-,47+,48+;32-,33-,34-,35-/m0100/s1
InChIKeyHPWIDULPEHZWDX-WVMJYXJKSA-N
MW3640.55 g/mol
LogP36.21
Rot. Bonds47

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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158552325) has the molecular formula C209H246F2N32O23Si and a molecular weight of 3640.55 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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158552325
Molecular FormulaC209H246F2N32O23Si
Molecular Weight3640.55 g/mol
Exact Mass3637.88
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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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.COC(=O)N[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)N1C[C@H](C)C[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)[C@@H](C)CO)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)CO
InChIInChI=1S/C60H72N8O8.C54H64N8O6.C52H58N8O3.C43H52F2N8O6Si/c1-33(31-69)53(65-59(73)75-3)57(71)67-49-11-7-5-9-41(49)29-51(67)55-61-45-23-21-39(27-47(45)63-55)43-25-35-13-17-37(43)19-15-36-14-18-38(20-16-35)44(26-36)40-22-24-46-48(28-40)64-56(62-46)52-30-42-10-6-8-12-50(42)68(52)58(72)54(34(2)32-70)66-60(74)76-4;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;1-23(2)34(50-41(56)58-5)39(54)52-21-43(44,45)18-32(52)37-46-19-31(48-37)26-11-9-25(10-12-26)27-13-15-29-28(17-27)14-16-30-36(29)49-38(47-30)33-20-60(7,8)22-53(33)40(55)35(24(3)4)51-42(57)59-6/h13-14,17-18,21-28,33-34,41-42,49-54,69-70H,5-12,15-16,19-20,29-32H2,1-4H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74);9-10,13-14,17-20,23-26,29-32,45-48H,11-12,15-16,21-22,27-28H2,1-8H3,(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);9-17,19,23-24,32-35H,18,20-22H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,41-,42-,49-,50-,51-,52-,53-,54-;31-,32-,45+,46+,47+,48+;43-,44-,47+,48+;32-,33-,34-,35-/m0100/s1
InChIKeyHPWIDULPEHZWDX-WVMJYXJKSA-N
XLogP36.21
TPSA681.98 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds47
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003640.55
LogP ≤ 536.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158552325) 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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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.COC(=O)N[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)N1C[C@H](C)C[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C[C@@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)[C@@H](C)CO)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)CO.
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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HPWIDULPEHZWDX-WVMJYXJKSA-N. The full InChI is InChI=1S/C60H72N8O8.C54H64N8O6.C52H58N8O3.C43H52F2N8O6Si/c1-33(31-69)53(65-59(73)75-3)57(71)67-49-11-7-5-9-41(49)29-51(67)55-61-45-23-21-39(27-47(45)63-55)43-25-35-13-17-37(43)19-15-36-14-18-38(20-16-35)44(26-36)40-22-24-46-48(28-40)64-56(62-46)52-30-42-10-6-8-12-50(42)68(52)58(72)54(34(2)32-70)66-60(74)76-4;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;1-23(2)34(50-41(56)58-5)39(54)52-21-43(44,45)18-32(52)37-46-19-31(48-37)26-11-9-25(10-12-26)27-13-15-29-28(17-27)14-16-30-36(29)49-38(47-30)33-20-60(7,8)22-53(33)40(55)35(24(3)4)51-42(57)59-6/h13-14,17-18,21-28,33-34,41-42,49-54,69-70H,5-12,15-16,19-20,29-32H2,1-4H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74);9-10,13-14,17-20,23-26,29-32,45-48H,11-12,15-16,21-22,27-28H2,1-8H3,(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);9-17,19,23-24,32-35H,18,20-22H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,41-,42-,49-,50-,51-,52-,53-,54-;31-,32-,45+,46+,47+,48+;43-,44-,47+,48+;32-,33-,34-,35-/m0100/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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3640.55 g/mol, XLogP of 36.21, 47 rotatable bonds, 16 hydrogen bond donors, and 33 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 N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-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),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158552325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).