methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C295H345N49O41 — CID 158775045

IUPACmethyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CCC#N)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)OC)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1.COCCO[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C52H60N8O8.C49H60N8O8.C49H58N8O7.C49H58N8O6.C48H53N9O6.C48H56N8O6/c1-65-50(63)57-43(32-13-19-67-20-14-32)48(61)59-29-52(17-18-52)26-42(59)46-53-28-41(55-46)37-10-9-35-23-34(7-8-36(35)24-37)30-3-5-31(6-4-30)40-27-54-47(56-40)45-38-11-12-39(25-38)60(45)49(62)44(58-51(64)66-2)33-15-21-68-22-16-33;1-28(2)41(54-47(60)63-6)45(58)56-26-36(65-19-18-62-5)22-39(56)43-50-24-37(52-43)31-10-8-30(9-11-31)32-12-13-34-21-35(15-14-33(34)20-32)38-25-51-44(53-38)40-23-49(16-17-49)27-57(40)46(59)42(29(3)4)55-48(61)64-7;1-27(2)39(54-46(60)62-5)44(58)56-26-49(18-19-49)23-38(56)42-50-24-36(52-42)29-10-8-28(9-11-29)30-12-13-32-21-33(15-14-31(32)20-30)37-25-51-43(53-37)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)64-7)55-47(61)63-6;1-27(2)39(54-46(60)62-6)44(58)56-26-49(18-19-49)23-38(56)42-50-25-37(52-42)33-15-14-31-20-30(12-13-32(31)21-33)28-8-10-29(11-9-28)36-24-51-43(53-36)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)5)55-47(61)63-7;1-27(2)40(55-47(61)63-4)45(59)57-35-16-15-34(22-35)41(57)43-51-24-37(53-43)29-9-7-28(8-10-29)30-11-12-32-21-33(14-13-31(32)20-30)38-25-50-42(52-38)39-23-48(17-18-48)26-56(39)44(58)36(6-5-19-49)54-46(60)62-3;1-26(2)39(53-46(59)61-5)44(57)55-25-48(17-18-48)22-38(55)42-49-23-36(51-42)29-9-7-28(8-10-29)30-11-12-32-20-33(14-13-31(32)19-30)37-24-50-43(52-37)41-34-15-16-35(21-34)56(41)45(58)40(27(3)4)54-47(60)62-6/h3-10,23-24,27-28,32-33,38-39,42-45H,11-22,25-26,29H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);8-15,20-21,24-25,28-29,36,39-42H,16-19,22-23,26-27H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);7-14,20-21,24-25,27,34-36,39-41H,5-6,15-18,22-23,26H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);7-14,19-20,23-24,26-27,34-35,38-41H,15-18,21-22,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39+,42-,43-,44-,45-;36-,39-,40-,41-,42-;2*34-,35+,38-,39-,40-,41+;34-,35+,36-,39-,40-,41-;34-,35+,38-,39-,40-,41-/m000000/s1
InChIKeyIQJFDTRGFFDCIA-OHUVESDPSA-N
MW5233.31 g/mol
LogP47.52
Rot. Bonds71

About methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158775045) has the molecular formula C295H345N49O41 and a molecular weight of 5233.31 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158775045
Molecular FormulaC295H345N49O41
Molecular Weight5233.31 g/mol
Exact Mass5229.64
IUPAC Namemethyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CCC#N)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)OC)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1.COCCO[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C52H60N8O8.C49H60N8O8.C49H58N8O7.C49H58N8O6.C48H53N9O6.C48H56N8O6/c1-65-50(63)57-43(32-13-19-67-20-14-32)48(61)59-29-52(17-18-52)26-42(59)46-53-28-41(55-46)37-10-9-35-23-34(7-8-36(35)24-37)30-3-5-31(6-4-30)40-27-54-47(56-40)45-38-11-12-39(25-38)60(45)49(62)44(58-51(64)66-2)33-15-21-68-22-16-33;1-28(2)41(54-47(60)63-6)45(58)56-26-36(65-19-18-62-5)22-39(56)43-50-24-37(52-43)31-10-8-30(9-11-31)32-12-13-34-21-35(15-14-33(34)20-32)38-25-51-44(53-38)40-23-49(16-17-49)27-57(40)46(59)42(29(3)4)55-48(61)64-7;1-27(2)39(54-46(60)62-5)44(58)56-26-49(18-19-49)23-38(56)42-50-24-36(52-42)29-10-8-28(9-11-29)30-12-13-32-21-33(15-14-31(32)20-30)37-25-51-43(53-37)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)64-7)55-47(61)63-6;1-27(2)39(54-46(60)62-6)44(58)56-26-49(18-19-49)23-38(56)42-50-25-37(52-42)33-15-14-31-20-30(12-13-32(31)21-33)28-8-10-29(11-9-28)36-24-51-43(53-36)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)5)55-47(61)63-7;1-27(2)40(55-47(61)63-4)45(59)57-35-16-15-34(22-35)41(57)43-51-24-37(53-43)29-9-7-28(8-10-29)30-11-12-32-21-33(14-13-31(32)20-30)38-25-50-42(52-38)39-23-48(17-18-48)26-56(39)44(58)36(6-5-19-49)54-46(60)62-3;1-26(2)39(53-46(59)61-5)44(57)55-25-48(17-18-48)22-38(55)42-49-23-36(51-42)29-9-7-28(8-10-29)30-11-12-32-20-33(14-13-31(32)19-30)37-24-50-43(52-37)41-34-15-16-35(21-34)56(41)45(58)40(27(3)4)54-47(60)62-6/h3-10,23-24,27-28,32-33,38-39,42-45H,11-22,25-26,29H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);8-15,20-21,24-25,28-29,36,39-42H,16-19,22-23,26-27H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);7-14,20-21,24-25,27,34-36,39-41H,5-6,15-18,22-23,26H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);7-14,19-20,23-24,26-27,34-35,38-41H,15-18,21-22,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39+,42-,43-,44-,45-;36-,39-,40-,41-,42-;2*34-,35+,38-,39-,40-,41+;34-,35+,36-,39-,40-,41-;34-,35+,38-,39-,40-,41-/m000000/s1
InChIKeyIQJFDTRGFFDCIA-OHUVESDPSA-N
XLogP47.52
TPSA1117.78 Ų
H-Bond Donors24
H-Bond Acceptors54
Rotatable Bonds71
Heavy Atoms385
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005233.31
LogP ≤ 547.52
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1054

Analyze methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543232
methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130414919
methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543185
methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87431416
methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134269679
methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91164293
methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66621235
methyl N-[(1S)-2-[2-[5-[6-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59610555
methyl N-[1-[6-[2-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90373827
methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate
CID 123216240
methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610239
methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91376546

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158775045) is methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCC#N)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)OC)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1.COCCO[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IQJFDTRGFFDCIA-OHUVESDPSA-N. The full InChI is InChI=1S/C52H60N8O8.C49H60N8O8.C49H58N8O7.C49H58N8O6.C48H53N9O6.C48H56N8O6/c1-65-50(63)57-43(32-13-19-67-20-14-32)48(61)59-29-52(17-18-52)26-42(59)46-53-28-41(55-46)37-10-9-35-23-34(7-8-36(35)24-37)30-3-5-31(6-4-30)40-27-54-47(56-40)45-38-11-12-39(25-38)60(45)49(62)44(58-51(64)66-2)33-15-21-68-22-16-33;1-28(2)41(54-47(60)63-6)45(58)56-26-36(65-19-18-62-5)22-39(56)43-50-24-37(52-43)31-10-8-30(9-11-31)32-12-13-34-21-35(15-14-33(34)20-32)38-25-51-44(53-38)40-23-49(16-17-49)27-57(40)46(59)42(29(3)4)55-48(61)64-7;1-27(2)39(54-46(60)62-5)44(58)56-26-49(18-19-49)23-38(56)42-50-24-36(52-42)29-10-8-28(9-11-29)30-12-13-32-21-33(15-14-31(32)20-30)37-25-51-43(53-37)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)64-7)55-47(61)63-6;1-27(2)39(54-46(60)62-6)44(58)56-26-49(18-19-49)23-38(56)42-50-25-37(52-42)33-15-14-31-20-30(12-13-32(31)21-33)28-8-10-29(11-9-28)36-24-51-43(53-36)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)5)55-47(61)63-7;1-27(2)40(55-47(61)63-4)45(59)57-35-16-15-34(22-35)41(57)43-51-24-37(53-43)29-9-7-28(8-10-29)30-11-12-32-21-33(14-13-31(32)20-30)38-25-50-42(52-38)39-23-48(17-18-48)26-56(39)44(58)36(6-5-19-49)54-46(60)62-3;1-26(2)39(53-46(59)61-5)44(57)55-25-48(17-18-48)22-38(55)42-49-23-36(51-42)29-9-7-28(8-10-29)30-11-12-32-20-33(14-13-31(32)19-30)37-24-50-43(52-37)41-34-15-16-35(21-34)56(41)45(58)40(27(3)4)54-47(60)62-6/h3-10,23-24,27-28,32-33,38-39,42-45H,11-22,25-26,29H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);8-15,20-21,24-25,28-29,36,39-42H,16-19,22-23,26-27H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);7-14,20-21,24-25,27,34-36,39-41H,5-6,15-18,22-23,26H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);7-14,19-20,23-24,26-27,34-35,38-41H,15-18,21-22,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39+,42-,43-,44-,45-;36-,39-,40-,41-,42-;2*34-,35+,38-,39-,40-,41+;34-,35+,36-,39-,40-,41-;34-,35+,38-,39-,40-,41-/m000000/s1.
What are the key properties of methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 5233.31 g/mol, XLogP of 47.52, 71 rotatable bonds, 24 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-[(2S)-4-cyano-2-(methoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158775045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).