tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen

C255H308F4N32O30 — CID 158890163

IUPACtert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1.CC[C@H](C)C(CC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1.COC(=O)CC(C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C54H62N4O6.C54H64N4O6.C51H52N8O6.C51H74N8O6.C45H52F4N8O6.2H2/c1-29(2)41(26-49(59)63-5)53(61)57-19-7-8-46(57)44-23-38(28-55-44)31-9-11-32(12-10-31)39-16-17-40(52-35-14-13-34(21-35)51(39)52)33-15-18-43-36(20-33)22-45(56-43)48-25-37-24-47(37)58(48)54(62)42(30(3)4)27-50(60)64-6;1-7-32(4)43(29-50(60)64-6)54(62)58-23-9-11-48(58)46-26-38-24-35(18-21-44(38)56-46)41-20-19-40(51-36-16-17-37(25-36)52(41)51)34-14-12-33(13-15-34)39-27-45(55-30-39)47-10-8-22-57(47)53(61)42(31(2)3)28-49(59)63-5;1-64-50(62)56-44(32-11-5-3-6-12-32)48(60)58-25-9-15-40(58)46-52-28-38(54-46)31-19-17-30(18-20-31)36-23-24-37(43-35-22-21-34(27-35)42(36)43)39-29-53-47(55-39)41-16-10-26-59(41)49(61)45(57-51(63)65-2)33-13-7-4-8-14-33;1-28(2)42(56-48(62)64-50(5,6)7)46(60)58-23-11-13-38(58)44-52-26-36(54-44)31-17-15-30(16-18-31)34-21-22-35(41-33-20-19-32(25-33)40(34)41)37-27-53-45(55-37)39-14-12-24-59(39)47(61)43(29(3)4)57-49(63)65-51(8,9)10;1-22(2)36(54-42(60)62-5)40(58)56-20-44(46,47)16-32(56)38-50-18-30(52-38)25-9-7-24(8-10-25)28-13-14-29(35-27-12-11-26(15-27)34(28)35)31-19-51-39(53-31)33-17-45(48,49)21-57(33)41(59)37(23(3)4)55-43(61)63-6;;/h9-12,15-18,20,28-30,34-35,37,41-42,46-48H,7-8,13-14,19,21-27H2,1-6H3;12-15,18-21,24,30-32,36-37,42-43,47-48H,7-11,16-17,22-23,25-29H2,1-6H3;3-8,11-14,17-20,23-24,28-29,34-35,40-41,44-45H,9-10,15-16,21-22,25-27H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);21-22,26-33,38-39,42-43H,11-20,23-25H2,1-10H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);7-10,13-14,18-19,22-23,26-27,32-33,36-37H,11-12,15-17,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);2*1H/t34?,35?,37?,41-,42?,46-,47?,48-;32-,36?,37?,42-,43?,47-,48-;34?,35?,40-,41-,44-,45-;30?,31?,32?,33?,38-,39-,42-,43-;26?,27?,32-,33-,36-,37-;;/m00000../s1
InChIKeyJECZKYSLELKBAR-WSIHDEENSA-N
MW4377.45 g/mol
LogP47.71
Rot. Bonds60

About tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen (PubChem CID 158890163) has the molecular formula C255H308F4N32O30 and a molecular weight of 4377.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen
PubChem CID158890163
Molecular FormulaC255H308F4N32O30
Molecular Weight4377.45 g/mol
Exact Mass4374.35
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1.CC[C@H](C)C(CC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1.COC(=O)CC(C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C54H62N4O6.C54H64N4O6.C51H52N8O6.C51H74N8O6.C45H52F4N8O6.2H2/c1-29(2)41(26-49(59)63-5)53(61)57-19-7-8-46(57)44-23-38(28-55-44)31-9-11-32(12-10-31)39-16-17-40(52-35-14-13-34(21-35)51(39)52)33-15-18-43-36(20-33)22-45(56-43)48-25-37-24-47(37)58(48)54(62)42(30(3)4)27-50(60)64-6;1-7-32(4)43(29-50(60)64-6)54(62)58-23-9-11-48(58)46-26-38-24-35(18-21-44(38)56-46)41-20-19-40(51-36-16-17-37(25-36)52(41)51)34-14-12-33(13-15-34)39-27-45(55-30-39)47-10-8-22-57(47)53(61)42(31(2)3)28-49(59)63-5;1-64-50(62)56-44(32-11-5-3-6-12-32)48(60)58-25-9-15-40(58)46-52-28-38(54-46)31-19-17-30(18-20-31)36-23-24-37(43-35-22-21-34(27-35)42(36)43)39-29-53-47(55-39)41-16-10-26-59(41)49(61)45(57-51(63)65-2)33-13-7-4-8-14-33;1-28(2)42(56-48(62)64-50(5,6)7)46(60)58-23-11-13-38(58)44-52-26-36(54-44)31-17-15-30(16-18-31)34-21-22-35(41-33-20-19-32(25-33)40(34)41)37-27-53-45(55-37)39-14-12-24-59(39)47(61)43(29(3)4)57-49(63)65-51(8,9)10;1-22(2)36(54-42(60)62-5)40(58)56-20-44(46,47)16-32(56)38-50-18-30(52-38)25-9-7-24(8-10-25)28-13-14-29(35-27-12-11-26(15-27)34(28)35)31-19-51-39(53-31)33-17-45(48,49)21-57(33)41(59)37(23(3)4)55-43(61)63-6;;/h9-12,15-18,20,28-30,34-35,37,41-42,46-48H,7-8,13-14,19,21-27H2,1-6H3;12-15,18-21,24,30-32,36-37,42-43,47-48H,7-11,16-17,22-23,25-29H2,1-6H3;3-8,11-14,17-20,23-24,28-29,34-35,40-41,44-45H,9-10,15-16,21-22,25-27H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);21-22,26-33,38-39,42-43H,11-20,23-25H2,1-10H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);7-10,13-14,18-19,22-23,26-27,32-33,36-37H,11-12,15-17,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);2*1H/t34?,35?,37?,41-,42?,46-,47?,48-;32-,36?,37?,42-,43?,47-,48-;34?,35?,40-,41-,44-,45-;30?,31?,32?,33?,38-,39-,42-,43-;26?,27?,32-,33-,36-,37-;;/m00000../s1
InChIKeyJECZKYSLELKBAR-WSIHDEENSA-N
XLogP47.71
TPSA759.80 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds60
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004377.45
LogP ≤ 547.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Analyze tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen (CID 158890163) is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1.CC[C@H](C)C(CC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1.COC(=O)CC(C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen?
The InChIKey is JECZKYSLELKBAR-WSIHDEENSA-N. The full InChI is InChI=1S/C54H62N4O6.C54H64N4O6.C51H52N8O6.C51H74N8O6.C45H52F4N8O6.2H2/c1-29(2)41(26-49(59)63-5)53(61)57-19-7-8-46(57)44-23-38(28-55-44)31-9-11-32(12-10-31)39-16-17-40(52-35-14-13-34(21-35)51(39)52)33-15-18-43-36(20-33)22-45(56-43)48-25-37-24-47(37)58(48)54(62)42(30(3)4)27-50(60)64-6;1-7-32(4)43(29-50(60)64-6)54(62)58-23-9-11-48(58)46-26-38-24-35(18-21-44(38)56-46)41-20-19-40(51-36-16-17-37(25-36)52(41)51)34-14-12-33(13-15-34)39-27-45(55-30-39)47-10-8-22-57(47)53(61)42(31(2)3)28-49(59)63-5;1-64-50(62)56-44(32-11-5-3-6-12-32)48(60)58-25-9-15-40(58)46-52-28-38(54-46)31-19-17-30(18-20-31)36-23-24-37(43-35-22-21-34(27-35)42(36)43)39-29-53-47(55-39)41-16-10-26-59(41)49(61)45(57-51(63)65-2)33-13-7-4-8-14-33;1-28(2)42(56-48(62)64-50(5,6)7)46(60)58-23-11-13-38(58)44-52-26-36(54-44)31-17-15-30(16-18-31)34-21-22-35(41-33-20-19-32(25-33)40(34)41)37-27-53-45(55-37)39-14-12-24-59(39)47(61)43(29(3)4)57-49(63)65-51(8,9)10;1-22(2)36(54-42(60)62-5)40(58)56-20-44(46,47)16-32(56)38-50-18-30(52-38)25-9-7-24(8-10-25)28-13-14-29(35-27-12-11-26(15-27)34(28)35)31-19-51-39(53-31)33-17-45(48,49)21-57(33)41(59)37(23(3)4)55-43(61)63-6;;/h9-12,15-18,20,28-30,34-35,37,41-42,46-48H,7-8,13-14,19,21-27H2,1-6H3;12-15,18-21,24,30-32,36-37,42-43,47-48H,7-11,16-17,22-23,25-29H2,1-6H3;3-8,11-14,17-20,23-24,28-29,34-35,40-41,44-45H,9-10,15-16,21-22,25-27H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);21-22,26-33,38-39,42-43H,11-20,23-25H2,1-10H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);7-10,13-14,18-19,22-23,26-27,32-33,36-37H,11-12,15-17,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);2*1H/t34?,35?,37?,41-,42?,46-,47?,48-;32-,36?,37?,42-,43?,47-,48-;34?,35?,40-,41-,44-,45-;30?,31?,32?,33?,38-,39-,42-,43-;26?,27?,32-,33-,36-,37-;;/m00000../s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen?
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen has a molecular weight of 4377.45 g/mol, XLogP of 47.71, 60 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-(4-methoxy-4-oxo-2-propan-2-ylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (4S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate;molecular hydrogen is sourced from PubChem (CID 158890163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).