methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C271H327N37O32 — CID 160506085

IUPACmethyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCC(C)[C@H](CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)cc2)C1.COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3C3CCC4N3C)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4N3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(-c2ccc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)c3c2C2CCC3N2C(C)C)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4N3C)cc2)[nH]1)C(C)C
InChIInChI=1S/C61H65N7O6.C55H65N9O6.C53H65N9O6.C51H67N7O6.C51H65N5O8/c1-36(2)46(34-54(69)73-42-14-8-6-9-15-42)59(70)67-30-12-18-50(67)49-33-41(35-62-49)38-20-22-39(23-21-38)44-25-26-45(56-52-29-28-51(55(44)56)66(52)5)40-24-27-47-48(32-40)64-58(63-47)53-19-13-31-68(53)60(71)57(37(3)4)65-61(72)74-43-16-10-7-11-17-43;1-30(2)46(60-52(67)69-6)50(65)63-28-54(20-21-54)24-42(63)48-56-26-38(58-48)34-12-8-32(9-13-34)36-16-17-37(45-41-19-18-40(44(36)45)62(41)5)33-10-14-35(15-11-33)39-27-57-49(59-39)43-25-55(22-23-55)29-64(43)51(66)47(31(3)4)61-53(68)70-7;1-28(2)46(58-52(65)67-8)50(63)61-26-30(5)22-42(61)48-54-24-38(56-48)34-14-10-32(11-15-34)36-18-19-37(45-41-21-20-40(44(36)45)60(41)7)33-12-16-35(17-13-33)39-25-55-49(57-39)43-23-31(6)27-62(43)51(64)47(29(3)4)59-53(66)68-9;1-28(2)44(54-48(61)63-10)46(59)57-26-50(5,6)22-40(57)36-20-32(24-52-36)30-12-14-31(15-13-30)34-16-17-35(43-39-19-18-38(42(34)43)56(39)9)33-21-37(53-25-33)41-23-51(7,8)27-58(41)47(60)45(29(3)4)55-49(62)64-11;1-29(2)46(52-50(61)63-7)48(59)54-25-9-11-38(54)42(57)27-32-13-17-34(18-14-32)36-21-22-37(45-41-24-23-40(44(36)45)56(41)31(5)6)35-19-15-33(16-20-35)28-43(58)39-12-10-26-55(39)49(60)47(30(3)4)53-51(62)64-8/h6-11,14-17,20-27,32,35-37,46,50-53,57H,12-13,18-19,28-31,33-34H2,1-5H3,(H,63,64)(H,65,72);8-17,26-27,30-31,40-43,46-47H,18-25,28-29H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68);10-19,24-25,28-31,40-43,46-47H,20-23,26-27H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);12-17,24-25,28-29,38-41,44-45H,18-23,26-27H2,1-11H3,(H,54,61)(H,55,62);13-22,29-31,38-41,46-47H,9-12,23-28H2,1-8H3,(H,52,61)(H,53,62)/t46-,50-,51?,52?,53-,57-;40?,41?,42-,43-,46-,47-;30-,31-,40?,41?,42+,43+,46+,47+;38?,39?,40-,41-,44-,45-;38-,39-,40?,41?,46-,47-/m00100/s1
InChIKeyQSKQCUXIDOFXAQ-ISEHYPIXSA-N
MW4614.82 g/mol
LogP46.48
Rot. Bonds64

About methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 160506085) has the molecular formula C271H327N37O32 and a molecular weight of 4614.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
PubChem CID160506085
Molecular FormulaC271H327N37O32
Molecular Weight4614.82 g/mol
Exact Mass4611.51
IUPAC Namemethyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCC(C)[C@H](CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)cc2)C1.COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3C3CCC4N3C)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4N3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(-c2ccc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)c3c2C2CCC3N2C(C)C)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4N3C)cc2)[nH]1)C(C)C
InChIInChI=1S/C61H65N7O6.C55H65N9O6.C53H65N9O6.C51H67N7O6.C51H65N5O8/c1-36(2)46(34-54(69)73-42-14-8-6-9-15-42)59(70)67-30-12-18-50(67)49-33-41(35-62-49)38-20-22-39(23-21-38)44-25-26-45(56-52-29-28-51(55(44)56)66(52)5)40-24-27-47-48(32-40)64-58(63-47)53-19-13-31-68(53)60(71)57(37(3)4)65-61(72)74-43-16-10-7-11-17-43;1-30(2)46(60-52(67)69-6)50(65)63-28-54(20-21-54)24-42(63)48-56-26-38(58-48)34-12-8-32(9-13-34)36-16-17-37(45-41-19-18-40(44(36)45)62(41)5)33-10-14-35(15-11-33)39-27-57-49(59-39)43-25-55(22-23-55)29-64(43)51(66)47(31(3)4)61-53(68)70-7;1-28(2)46(58-52(65)67-8)50(63)61-26-30(5)22-42(61)48-54-24-38(56-48)34-14-10-32(11-15-34)36-18-19-37(45-41-21-20-40(44(36)45)60(41)7)33-12-16-35(17-13-33)39-25-55-49(57-39)43-23-31(6)27-62(43)51(64)47(29(3)4)59-53(66)68-9;1-28(2)44(54-48(61)63-10)46(59)57-26-50(5,6)22-40(57)36-20-32(24-52-36)30-12-14-31(15-13-30)34-16-17-35(43-39-19-18-38(42(34)43)56(39)9)33-21-37(53-25-33)41-23-51(7,8)27-58(41)47(60)45(29(3)4)55-49(62)64-11;1-29(2)46(52-50(61)63-7)48(59)54-25-9-11-38(54)42(57)27-32-13-17-34(18-14-32)36-21-22-37(45-41-24-23-40(44(36)45)56(41)31(5)6)35-19-15-33(16-20-35)28-43(58)39-12-10-26-55(39)49(60)47(30(3)4)53-51(62)64-8/h6-11,14-17,20-27,32,35-37,46,50-53,57H,12-13,18-19,28-31,33-34H2,1-5H3,(H,63,64)(H,65,72);8-17,26-27,30-31,40-43,46-47H,18-25,28-29H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68);10-19,24-25,28-31,40-43,46-47H,20-23,26-27H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);12-17,24-25,28-29,38-41,44-45H,18-23,26-27H2,1-11H3,(H,54,61)(H,55,62);13-22,29-31,38-41,46-47H,9-12,23-28H2,1-8H3,(H,52,61)(H,53,62)/t46-,50-,51?,52?,53-,57-;40?,41?,42-,43-,46-,47-;30-,31-,40?,41?,42+,43+,46+,47+;38?,39?,40-,41-,44-,45-;38-,39-,40?,41?,46-,47-/m00100/s1
InChIKeyQSKQCUXIDOFXAQ-ISEHYPIXSA-N
XLogP46.48
TPSA805.19 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds64
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004614.82
LogP ≤ 546.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Analyze methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 146944948
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 159313349
methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90048897
methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144634142
phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90182030
methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;molecular hydrogen
CID 157263821
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90053562
methyl N-[(2S)-1-[(4R)-2-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90053814
methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71550057
phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 78321703
methyl N-[(2S)-1-[(6S)-6-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155068720
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1S,8R)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121427327

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 160506085) is methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is CC(C)[C@H](CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)cc2)C1.COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3C3CCC4N3C)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4N3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(-c2ccc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)c3c2C2CCC3N2C(C)C)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4N3C)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The InChIKey is QSKQCUXIDOFXAQ-ISEHYPIXSA-N. The full InChI is InChI=1S/C61H65N7O6.C55H65N9O6.C53H65N9O6.C51H67N7O6.C51H65N5O8/c1-36(2)46(34-54(69)73-42-14-8-6-9-15-42)59(70)67-30-12-18-50(67)49-33-41(35-62-49)38-20-22-39(23-21-38)44-25-26-45(56-52-29-28-51(55(44)56)66(52)5)40-24-27-47-48(32-40)64-58(63-47)53-19-13-31-68(53)60(71)57(37(3)4)65-61(72)74-43-16-10-7-11-17-43;1-30(2)46(60-52(67)69-6)50(65)63-28-54(20-21-54)24-42(63)48-56-26-38(58-48)34-12-8-32(9-13-34)36-16-17-37(45-41-19-18-40(44(36)45)62(41)5)33-10-14-35(15-11-33)39-27-57-49(59-39)43-25-55(22-23-55)29-64(43)51(66)47(31(3)4)61-53(68)70-7;1-28(2)46(58-52(65)67-8)50(63)61-26-30(5)22-42(61)48-54-24-38(56-48)34-14-10-32(11-15-34)36-18-19-37(45-41-21-20-40(44(36)45)60(41)7)33-12-16-35(17-13-33)39-25-55-49(57-39)43-23-31(6)27-62(43)51(64)47(29(3)4)59-53(66)68-9;1-28(2)44(54-48(61)63-10)46(59)57-26-50(5,6)22-40(57)36-20-32(24-52-36)30-12-14-31(15-13-30)34-16-17-35(43-39-19-18-38(42(34)43)56(39)9)33-21-37(53-25-33)41-23-51(7,8)27-58(41)47(60)45(29(3)4)55-49(62)64-11;1-29(2)46(52-50(61)63-7)48(59)54-25-9-11-38(54)42(57)27-32-13-17-34(18-14-32)36-21-22-37(45-41-24-23-40(44(36)45)56(41)31(5)6)35-19-15-33(16-20-35)28-43(58)39-12-10-26-55(39)49(60)47(30(3)4)53-51(62)64-8/h6-11,14-17,20-27,32,35-37,46,50-53,57H,12-13,18-19,28-31,33-34H2,1-5H3,(H,63,64)(H,65,72);8-17,26-27,30-31,40-43,46-47H,18-25,28-29H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68);10-19,24-25,28-31,40-43,46-47H,20-23,26-27H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);12-17,24-25,28-29,38-41,44-45H,18-23,26-27H2,1-11H3,(H,54,61)(H,55,62);13-22,29-31,38-41,46-47H,9-12,23-28H2,1-8H3,(H,52,61)(H,53,62)/t46-,50-,51?,52?,53-,57-;40?,41?,42-,43-,46-,47-;30-,31-,40?,41?,42+,43+,46+,47+;38?,39?,40-,41-,44-,45-;38-,39-,40?,41?,46-,47-/m00100/s1.
What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 4614.82 g/mol, XLogP of 46.48, 64 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 160506085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).