methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C356H392F2N58O34 — CID 158191391

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@@H]5C(=O)NCc5cncc(C)c5)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCC[C@H]5C(=O)NCc5cccnc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5c5ncc(-c6cccnc6)[nH]5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@@H]5C(=O)NCc5cccnc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C46H49N7O3.2C45H50N8O5.C44H46F2N8O4.C44H46N8O5.C44H51N7O4.2C44H50N6O4/c1-27(2)43(52-46(55)56-3)45(54)53-19-5-7-40(53)37-21-35(24-48-37)30-12-8-28(9-13-30)29-10-14-31(15-11-29)36-22-38(49-25-36)41-32-16-17-33(20-32)42(41)44-50-26-39(51-44)34-6-4-18-47-23-34;2*1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25;1-23(2)38(53-43(57)58-3)42(56)54-15-5-7-35(54)39-48-21-33(51-39)25-10-12-29-30-13-11-26(18-32(30)44(45,46)31(29)17-25)34-22-49-40(52-34)36-27-8-9-28(16-27)37(36)41(55)50-20-24-6-4-14-47-19-24;1-23(2)38(51-44(56)57-3)43(55)52-15-5-7-35(52)40-46-21-33(49-40)25-10-12-29-30-13-11-26(18-32(30)39(53)31(29)17-25)34-22-47-41(50-34)36-27-8-9-28(16-27)37(36)42(54)48-20-24-6-4-14-45-19-24;1-27(2)40(50-44(54)55-4)43(53)51-19-7-10-39(51)37-21-34(25-46-37)32-13-11-30(12-14-32)31-15-17-33(18-16-31)38-26-47-41(49-38)35-8-5-6-9-36(35)42(52)48-24-29-20-28(3)22-45-23-29;2*1-28(2)41(49-44(53)54-3)43(52)50-21-7-11-40(50)39-23-35(27-47-39)33-18-14-31(15-19-33)30-12-16-32(17-13-30)34-22-38(46-26-34)36-9-4-5-10-37(36)42(51)48-25-29-8-6-20-45-24-29/h4,6,8-15,18,23-27,32-33,40-43H,5,7,16-17,19-22H2,1-3H3,(H,50,51)(H,52,55);2*5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,46,49)(H,47,50)(H,48,54)(H,51,56);11-18,20,22-23,25-27,35-36,39-40H,5-10,19,21,24H2,1-4H3,(H,47,49)(H,48,52)(H,50,54);2*6,8,12-20,24,26-28,36-37,40-41H,4-5,7,9-11,21-23,25H2,1-3H3,(H,48,51)(H,49,53)/t32?,33?,40-,41+,42-,43-;28?,29?,36-,37?,38+,39?,45+;28?,29?,36-,37?,38+,39?,45-;27?,28?,35-,36?,37+,38-;27?,28?,35-,36?,37+,38?;35-,36-,39-,40-;36-,37-,40+,41+;36-,37-,40-,41-/m00000010/s1
InChIKeyFZUJFKYQBYPSMF-OLKSZCSJSA-N
MW6065.42 g/mol
LogP58.75
Rot. Bonds83

About methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 158191391) has the molecular formula C356H392F2N58O34 and a molecular weight of 6065.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID158191391
Molecular FormulaC356H392F2N58O34
Molecular Weight6065.42 g/mol
Exact Mass6061.07
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@@H]5C(=O)NCc5cncc(C)c5)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCC[C@H]5C(=O)NCc5cccnc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5c5ncc(-c6cccnc6)[nH]5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@@H]5C(=O)NCc5cccnc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C46H49N7O3.2C45H50N8O5.C44H46F2N8O4.C44H46N8O5.C44H51N7O4.2C44H50N6O4/c1-27(2)43(52-46(55)56-3)45(54)53-19-5-7-40(53)37-21-35(24-48-37)30-12-8-28(9-13-30)29-10-14-31(15-11-29)36-22-38(49-25-36)41-32-16-17-33(20-32)42(41)44-50-26-39(51-44)34-6-4-18-47-23-34;2*1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25;1-23(2)38(53-43(57)58-3)42(56)54-15-5-7-35(54)39-48-21-33(51-39)25-10-12-29-30-13-11-26(18-32(30)44(45,46)31(29)17-25)34-22-49-40(52-34)36-27-8-9-28(16-27)37(36)41(55)50-20-24-6-4-14-47-19-24;1-23(2)38(51-44(56)57-3)43(55)52-15-5-7-35(52)40-46-21-33(49-40)25-10-12-29-30-13-11-26(18-32(30)39(53)31(29)17-25)34-22-47-41(50-34)36-27-8-9-28(16-27)37(36)42(54)48-20-24-6-4-14-45-19-24;1-27(2)40(50-44(54)55-4)43(53)51-19-7-10-39(51)37-21-34(25-46-37)32-13-11-30(12-14-32)31-15-17-33(18-16-31)38-26-47-41(49-38)35-8-5-6-9-36(35)42(52)48-24-29-20-28(3)22-45-23-29;2*1-28(2)41(49-44(53)54-3)43(52)50-21-7-11-40(50)39-23-35(27-47-39)33-18-14-31(15-19-33)30-12-16-32(17-13-30)34-22-38(46-26-34)36-9-4-5-10-37(36)42(51)48-25-29-8-6-20-45-24-29/h4,6,8-15,18,23-27,32-33,40-43H,5,7,16-17,19-22H2,1-3H3,(H,50,51)(H,52,55);2*5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,46,49)(H,47,50)(H,48,54)(H,51,56);11-18,20,22-23,25-27,35-36,39-40H,5-10,19,21,24H2,1-4H3,(H,47,49)(H,48,52)(H,50,54);2*6,8,12-20,24,26-28,36-37,40-41H,4-5,7,9-11,21-23,25H2,1-3H3,(H,48,51)(H,49,53)/t32?,33?,40-,41+,42-,43-;28?,29?,36-,37?,38+,39?,45+;28?,29?,36-,37?,38+,39?,45-;27?,28?,35-,36?,37+,38-;27?,28?,35-,36?,37+,38?;35-,36-,39-,40-;36-,37-,40+,41+;36-,37-,40-,41-/m00000010/s1
InChIKeyFZUJFKYQBYPSMF-OLKSZCSJSA-N
XLogP58.75
TPSA1206.79 Ų
H-Bond Donors27
H-Bond Acceptors59
Rotatable Bonds83
Heavy Atoms450
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006065.42
LogP ≤ 558.75
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1059

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 158191391) is methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@@H]5C(=O)NCc5cncc(C)c5)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCC[C@H]5C(=O)NCc5cccnc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5c5ncc(-c6cccnc6)[nH]5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@@H]5C(=O)NCc5cccnc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is FZUJFKYQBYPSMF-OLKSZCSJSA-N. The full InChI is InChI=1S/C46H49N7O3.2C45H50N8O5.C44H46F2N8O4.C44H46N8O5.C44H51N7O4.2C44H50N6O4/c1-27(2)43(52-46(55)56-3)45(54)53-19-5-7-40(53)37-21-35(24-48-37)30-12-8-28(9-13-30)29-10-14-31(15-11-29)36-22-38(49-25-36)41-32-16-17-33(20-32)42(41)44-50-26-39(51-44)34-6-4-18-47-23-34;2*1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25;1-23(2)38(53-43(57)58-3)42(56)54-15-5-7-35(54)39-48-21-33(51-39)25-10-12-29-30-13-11-26(18-32(30)44(45,46)31(29)17-25)34-22-49-40(52-34)36-27-8-9-28(16-27)37(36)41(55)50-20-24-6-4-14-47-19-24;1-23(2)38(51-44(56)57-3)43(55)52-15-5-7-35(52)40-46-21-33(49-40)25-10-12-29-30-13-11-26(18-32(30)39(53)31(29)17-25)34-22-47-41(50-34)36-27-8-9-28(16-27)37(36)42(54)48-20-24-6-4-14-45-19-24;1-27(2)40(50-44(54)55-4)43(53)51-19-7-10-39(51)37-21-34(25-46-37)32-13-11-30(12-14-32)31-15-17-33(18-16-31)38-26-47-41(49-38)35-8-5-6-9-36(35)42(52)48-24-29-20-28(3)22-45-23-29;2*1-28(2)41(49-44(53)54-3)43(52)50-21-7-11-40(50)39-23-35(27-47-39)33-18-14-31(15-19-33)30-12-16-32(17-13-30)34-22-38(46-26-34)36-9-4-5-10-37(36)42(51)48-25-29-8-6-20-45-24-29/h4,6,8-15,18,23-27,32-33,40-43H,5,7,16-17,19-22H2,1-3H3,(H,50,51)(H,52,55);2*5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,46,49)(H,47,50)(H,48,54)(H,51,56);11-18,20,22-23,25-27,35-36,39-40H,5-10,19,21,24H2,1-4H3,(H,47,49)(H,48,52)(H,50,54);2*6,8,12-20,24,26-28,36-37,40-41H,4-5,7,9-11,21-23,25H2,1-3H3,(H,48,51)(H,49,53)/t32?,33?,40-,41+,42-,43-;28?,29?,36-,37?,38+,39?,45+;28?,29?,36-,37?,38+,39?,45-;27?,28?,35-,36?,37+,38-;27?,28?,35-,36?,37+,38?;35-,36-,39-,40-;36-,37-,40+,41+;36-,37-,40-,41-/m00000010/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 6065.42 g/mol, XLogP of 58.75, 83 rotatable bonds, 27 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-[(5-methyl-3-pyridinyl)methylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(5-pyridin-3-yl-1H-imidazol-2-yl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1R,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 158191391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).