ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C366H411F5N54O34 — CID 161155489

IUPACethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)C(NC(=O)[C@H]1C2CCC(C2)[C@@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)c1cccnc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)C4)cc3)cc2C)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]5C(=O)NCc5cccnc5)C4)cc3)cc2C)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5ccc(F)nc5)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5ccc(F)nc5)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C(F)(F)F)C4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C47H53N7O6.2C47H55N7O4.2C46H52N6O4.C45H48F3N7O4.2C44H48FN7O4/c1-5-60-46(57)42(34-8-6-20-48-24-34)52-44(55)40-33-19-18-32(22-33)39(40)36-23-35(25-49-36)30-12-10-28(11-13-30)29-14-16-31(17-15-29)37-26-50-43(51-37)38-9-7-21-54(38)45(56)41(27(2)3)53-47(58)59-4;2*1-27(2)42-35(8-6-20-48-42)24-51-45(55)41-34-19-18-33(22-34)40(41)37-23-36(25-49-37)31-12-10-29(11-13-31)30-14-16-32(17-15-30)38-26-50-44(52-38)39-9-7-21-54(39)46(56)43(28(3)4)53-47(57)58-5;2*1-27(2)43(51-46(55)56-4)45(54)52-18-6-8-40(52)38-22-36(26-48-38)37-16-15-32(19-28(37)3)30-9-11-31(12-10-30)35-21-39(49-25-35)41-33-13-14-34(20-33)42(41)44(53)50-24-29-7-5-17-47-23-29;1-25(2)39(54-44(58)59-3)43(57)55-19-5-7-36(55)41-51-24-35(53-41)29-14-12-27(13-15-29)26-8-10-28(11-9-26)33-21-34(50-23-33)37-30-16-17-31(20-30)38(37)42(56)52-22-32-6-4-18-49-40(32)45(46,47)48;2*1-25(2)40(51-44(55)56-3)43(54)52-18-4-5-36(52)41-48-24-35(50-41)30-13-11-28(12-14-30)27-7-9-29(10-8-27)33-20-34(46-23-33)38-31-15-16-32(19-31)39(38)42(53)49-22-26-6-17-37(45)47-21-26/h6,8,10-17,20,24-27,32-33,38-42H,5,7,9,18-19,21-23H2,1-4H3,(H,50,51)(H,52,55)(H,53,58);2*6,8,10-17,20,25-28,33-34,39-41,43H,7,9,18-19,21-24H2,1-5H3,(H,50,52)(H,51,55)(H,53,57);2*5,7,9-12,15-17,19,23,25-27,33-34,40-43H,6,8,13-14,18,20-22,24H2,1-4H3,(H,50,53)(H,51,55);4,6,8-15,18,23-25,30-31,36-39H,5,7,16-17,19-22H2,1-3H3,(H,51,53)(H,52,56)(H,54,58);2*6-14,17,21,23-25,31-32,36,38-40H,4-5,15-16,18-20,22H2,1-3H3,(H,48,50)(H,49,53)(H,51,55)/t32?,33?,38-,39+,40-,41-,42?;33?,34?,39-,40+,41-,43-;33?,34?,39-,40-,41+,43-;33?,34?,40-,41+,42-,43-;33?,34?,40-,41-,42+,43-;30?,31?,36-,37+,38-,39-;31?,32?,36-,38+,39-,40-;31?,32?,36-,38-,39+,40-/m00000000/s1
InChIKeyUPFWYADMIIHYIO-QKVJWWJQSA-N
MW6205.65 g/mol
LogP63.29
Rot. Bonds92

About ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161155489) has the molecular formula C366H411F5N54O34 and a molecular weight of 6205.65 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID161155489
Molecular FormulaC366H411F5N54O34
Molecular Weight6205.65 g/mol
Exact Mass6201.20
IUPAC Nameethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)C(NC(=O)[C@H]1C2CCC(C2)[C@@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)c1cccnc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)C4)cc3)cc2C)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]5C(=O)NCc5cccnc5)C4)cc3)cc2C)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5ccc(F)nc5)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5ccc(F)nc5)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C(F)(F)F)C4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C47H53N7O6.2C47H55N7O4.2C46H52N6O4.C45H48F3N7O4.2C44H48FN7O4/c1-5-60-46(57)42(34-8-6-20-48-24-34)52-44(55)40-33-19-18-32(22-33)39(40)36-23-35(25-49-36)30-12-10-28(11-13-30)29-14-16-31(17-15-29)37-26-50-43(51-37)38-9-7-21-54(38)45(56)41(27(2)3)53-47(58)59-4;2*1-27(2)42-35(8-6-20-48-42)24-51-45(55)41-34-19-18-33(22-34)40(41)37-23-36(25-49-37)31-12-10-29(11-13-31)30-14-16-32(17-15-30)38-26-50-44(52-38)39-9-7-21-54(39)46(56)43(28(3)4)53-47(57)58-5;2*1-27(2)43(51-46(55)56-4)45(54)52-18-6-8-40(52)38-22-36(26-48-38)37-16-15-32(19-28(37)3)30-9-11-31(12-10-30)35-21-39(49-25-35)41-33-13-14-34(20-33)42(41)44(53)50-24-29-7-5-17-47-23-29;1-25(2)39(54-44(58)59-3)43(57)55-19-5-7-36(55)41-51-24-35(53-41)29-14-12-27(13-15-29)26-8-10-28(11-9-26)33-21-34(50-23-33)37-30-16-17-31(20-30)38(37)42(56)52-22-32-6-4-18-49-40(32)45(46,47)48;2*1-25(2)40(51-44(55)56-3)43(54)52-18-4-5-36(52)41-48-24-35(50-41)30-13-11-28(12-14-30)27-7-9-29(10-8-27)33-20-34(46-23-33)38-31-15-16-32(19-31)39(38)42(53)49-22-26-6-17-37(45)47-21-26/h6,8,10-17,20,24-27,32-33,38-42H,5,7,9,18-19,21-23H2,1-4H3,(H,50,51)(H,52,55)(H,53,58);2*6,8,10-17,20,25-28,33-34,39-41,43H,7,9,18-19,21-24H2,1-5H3,(H,50,52)(H,51,55)(H,53,57);2*5,7,9-12,15-17,19,23,25-27,33-34,40-43H,6,8,13-14,18,20-22,24H2,1-4H3,(H,50,53)(H,51,55);4,6,8-15,18,23-25,30-31,36-39H,5,7,16-17,19-22H2,1-3H3,(H,51,53)(H,52,56)(H,54,58);2*6-14,17,21,23-25,31-32,36,38-40H,4-5,15-16,18-20,22H2,1-3H3,(H,48,50)(H,49,53)(H,51,55)/t32?,33?,38-,39+,40-,41-,42?;33?,34?,39-,40+,41-,43-;33?,34?,39-,40-,41+,43-;33?,34?,40-,41+,42-,43-;33?,34?,40-,41-,42+,43-;30?,31?,36-,37+,38-,39-;31?,32?,36-,38+,39-,40-;31?,32?,36-,38-,39+,40-/m00000000/s1
InChIKeyUPFWYADMIIHYIO-QKVJWWJQSA-N
XLogP63.29
TPSA1127.02 Ų
H-Bond Donors22
H-Bond Acceptors58
Rotatable Bonds92
Heavy Atoms459
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006205.65
LogP ≤ 563.29
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1058

Analyze ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161155489) is ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CCOC(=O)C(NC(=O)[C@H]1C2CCC(C2)[C@@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)c1cccnc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)C4)cc3)cc2C)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]5C(=O)NCc5cccnc5)C4)cc3)cc2C)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5ccc(F)nc5)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5ccc(F)nc5)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C(F)(F)F)C4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is UPFWYADMIIHYIO-QKVJWWJQSA-N. The full InChI is InChI=1S/C47H53N7O6.2C47H55N7O4.2C46H52N6O4.C45H48F3N7O4.2C44H48FN7O4/c1-5-60-46(57)42(34-8-6-20-48-24-34)52-44(55)40-33-19-18-32(22-33)39(40)36-23-35(25-49-36)30-12-10-28(11-13-30)29-14-16-31(17-15-29)37-26-50-43(51-37)38-9-7-21-54(38)45(56)41(27(2)3)53-47(58)59-4;2*1-27(2)42-35(8-6-20-48-42)24-51-45(55)41-34-19-18-33(22-34)40(41)37-23-36(25-49-37)31-12-10-29(11-13-31)30-14-16-32(17-15-30)38-26-50-44(52-38)39-9-7-21-54(39)46(56)43(28(3)4)53-47(57)58-5;2*1-27(2)43(51-46(55)56-4)45(54)52-18-6-8-40(52)38-22-36(26-48-38)37-16-15-32(19-28(37)3)30-9-11-31(12-10-30)35-21-39(49-25-35)41-33-13-14-34(20-33)42(41)44(53)50-24-29-7-5-17-47-23-29;1-25(2)39(54-44(58)59-3)43(57)55-19-5-7-36(55)41-51-24-35(53-41)29-14-12-27(13-15-29)26-8-10-28(11-9-26)33-21-34(50-23-33)37-30-16-17-31(20-30)38(37)42(56)52-22-32-6-4-18-49-40(32)45(46,47)48;2*1-25(2)40(51-44(55)56-3)43(54)52-18-4-5-36(52)41-48-24-35(50-41)30-13-11-28(12-14-30)27-7-9-29(10-8-27)33-20-34(46-23-33)38-31-15-16-32(19-31)39(38)42(53)49-22-26-6-17-37(45)47-21-26/h6,8,10-17,20,24-27,32-33,38-42H,5,7,9,18-19,21-23H2,1-4H3,(H,50,51)(H,52,55)(H,53,58);2*6,8,10-17,20,25-28,33-34,39-41,43H,7,9,18-19,21-24H2,1-5H3,(H,50,52)(H,51,55)(H,53,57);2*5,7,9-12,15-17,19,23,25-27,33-34,40-43H,6,8,13-14,18,20-22,24H2,1-4H3,(H,50,53)(H,51,55);4,6,8-15,18,23-25,30-31,36-39H,5,7,16-17,19-22H2,1-3H3,(H,51,53)(H,52,56)(H,54,58);2*6-14,17,21,23-25,31-32,36,38-40H,4-5,15-16,18-20,22H2,1-3H3,(H,48,50)(H,49,53)(H,51,55)/t32?,33?,38-,39+,40-,41-,42?;33?,34?,39-,40+,41-,43-;33?,34?,39-,40-,41+,43-;33?,34?,40-,41+,42-,43-;33?,34?,40-,41-,42+,43-;30?,31?,36-,37+,38-,39-;31?,32?,36-,38+,39-,40-;31?,32?,36-,38-,39+,40-/m00000000/s1.
What are the key properties of ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 6205.65 g/mol, XLogP of 63.29, 92 rotatable bonds, 22 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-2-pyridin-3-ylacetate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[2-methyl-4-[4-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-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-[4-[4-[2-[(2S,3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161155489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).