About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 159554687) has the molecular formula C125H155Cl2N13O25S
and a molecular weight of 2342.65 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid (CID 159554687) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cncc(C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@@H]1C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cncc(C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.COCCOc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.
What is the InChIKey of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is MFVKUMMQDUSMSC-LQBOOJGWSA-N. The full InChI is InChI=1S/C41H49ClN4O8.C41H47ClN4O8.C37H49N5O7S.C6H10O2/c2*1-7-24-16-41(24,39(50)51)17-32(47)31-13-26(20-46(31)38(49)28(40(3,4)5)14-35(48)54-25-11-22-10-23(22)12-25)53-34-15-29(30-19-43-18-21(2)44-30)45-37-27(34)8-9-33(52-6)36(37)42;1-20(2)39-36-41-30(19-50-36)29-17-32(26-8-7-23(14-28(26)40-29)47-10-9-46-6)48-25-15-31(34(38)44)42(18-25)35(45)27(37(3,4)5)16-33(43)49-24-12-21-11-22(21)13-24;1-2-4-3-5(4)6(7)8/h8-9,15,18-19,22-26,28,31H,7,10-14,16-17,20H2,1-6H3,(H,50,51);7-9,15,18-19,22-26,28,31H,1,10-14,16-17,20H2,2-6H3,(H,50,51);7-8,14,17,19-22,24-25,27,31H,9-13,15-16,18H2,1-6H3,(H2,38,44)(H,39,41);4-5H,2-3H2,1H3,(H,7,8)/t2*22-,23+,24-,25?,26-,28-,31+,41-;21-,22+,24?,25-,27-,31+;4-,5+/m1111/s1.
What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid?
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2342.65 g/mol, XLogP of 20.05, 42 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-carbamoyl-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(6-methylpyrazin-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159554687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).