About 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
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 (PubChem CID 157263821) has the molecular formula C291H358N40O36
and a molecular weight of 4992.31 g/mol. Its IUPAC name is 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.
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3CC2)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)C(C)C)C4)c4c3C3C=CC4N3C)cc2)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC4N3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=C(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3N2C)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4CC3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4CC3)cc2[nH]1)C(C)C.[H][H].[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is AXTPETBHAHEKRS-LVEDKKHWSA-N. The full InChI is InChI=1S/C52H62N8O6.C49H59N5O6.2C48H58N8O6.C48H59N5O6.C46H56N6O6.3H2/c1-29(2)45(57-51(63)65-5)49(61)59-25-7-9-41(59)47-53-27-39(55-47)33-15-11-31(12-16-33)37-23-24-38(44-36-21-19-35(20-22-36)43(37)44)32-13-17-34(18-14-32)40-28-54-48(56-40)42-10-8-26-60(42)50(62)46(30(3)4)58-52(64)66-6;1-28(2)36(24-44(55)59-6)48(57)53-20-8-10-40(53)38-22-32(26-50-38)30-12-14-31(15-13-30)34-16-17-35(47-43-19-18-42(46(34)47)52(43)5)33-23-39(51-27-33)41-11-9-21-54(41)49(58)37(29(3)4)25-45(56)60-7;1-25(2)41(53-47(59)61-5)45(57)55-21-7-9-37(55)43-49-33-19-15-29(23-35(33)51-43)31-17-18-32(40-28-13-11-27(12-14-28)39(31)40)30-16-20-34-36(24-30)52-44(50-34)38-10-8-22-56(38)46(58)42(26(3)4)54-48(60)62-6;1-25(2)42(52-47(59)61-8)45(57)55-23-27(5)18-38(55)34-20-31(21-49-34)33-15-14-32(40-36-16-17-37(41(33)40)54(36)7)29-10-12-30(13-11-29)35-22-50-44(51-35)39-19-28(6)24-56(39)46(58)43(26(3)4)53-48(60)62-9;1-27(2)35(23-43(54)58-5)47(56)52-19-7-9-41(52)39-21-31(25-49-39)29-11-13-30(14-12-29)33-15-16-34(46-38-18-17-37(51-38)45(33)46)32-22-40(50-26-32)42-10-8-20-53(42)48(57)36(28(3)4)24-44(55)59-6;1-27(2)35(24-39(53)57-5)44(54)51-21-7-9-37(51)36-23-29(25-47-36)11-12-30-13-18-33(41-32-16-14-31(15-17-32)40(30)41)19-20-34-26-48-43(49-34)38-10-8-22-52(38)45(55)42(28(3)4)50-46(56)58-6;;;/h11-18,23-24,27-30,35-36,41-42,45-46H,7-10,19-22,25-26H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);12-19,26-29,36-37,40-43H,8-11,20-25H2,1-7H3;15-20,23-28,37-38,41-42H,7-14,21-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);10-15,18-19,21-22,25-26,36-39,42-43H,16-17,20,23-24H2,1-9H3,(H,50,51)(H,52,59)(H,53,60);11-16,25-28,35-38,41-42,51H,7-10,17-24H2,1-6H3;13,18,25-28,31-32,35,37-38,42H,7-10,14-17,21-24H2,1-6H3,(H,48,49)(H,50,56);3*1H/t35?,36?,41-,42?,45-,46-;36-,37+,40-,41-,42?,43?;27?,28?,37-,38-,41-,42-;36?,37?,38-,39-,42-,43-;35-,36+,37?,38?,41-,42-;31?,32?,35-,37-,38+,42?;;;/m000000.../s1.
What are the key properties of 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?
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 has a molecular weight of 4992.31 g/mol, XLogP of 48.84, 68 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157263821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).