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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid

C130H167Cl2N11O26S2 — CID 160684918

IUPACtrans-(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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C)cs3)nc3c(Cl)c(OCCOC)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C)cs3)nc3c(Cl)c(OCCOC)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@]1(CC(O)[C@@H]1CC(Oc2cc(-n3ccc(CC(C)C)n3)nc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H65N5O8.C42H52ClN3O9S.C42H50ClN3O9S/c1-9-30-24-46(30,44(55)56)25-39(52)38-21-34(26-50(38)43(54)36(45(4,5)6)22-42(53)59-33-18-28-17-29(28)19-33)58-40-23-41(51-13-12-31(48-51)16-27(2)3)47-37-20-32(10-11-35(37)40)57-15-14-49(7)8;2*1-7-25-18-42(25,40(50)51)19-32(47)31-15-27(20-46(31)39(49)29(41(3,4)5)16-35(48)55-26-13-23-12-24(23)14-26)54-34-17-30(38-44-22(2)21-56-38)45-37-28(34)8-9-33(36(37)43)53-11-10-52-6/h10-13,20,23,27-30,33-34,36,38-39,52H,9,14-19,21-22,24-26H2,1-8H3,(H,55,56);8-9,17,21,23-27,29,31H,7,10-16,18-20H2,1-6H3,(H,50,51);7-9,17,21,23-27,29,31H,1,10-16,18-20H2,2-6H3,(H,50,51)/t28-,29+,30-,33?,34?,36-,38+,39?,46-;2*23-,24+,25-,26?,27-,29-,31+,42-/m111/s1
InChIKeyROQCTONVKGXRSZ-ATEFGAJVSA-N
MW2434.86 g/mol
LogP21.43
Rot. Bonds50

About 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid

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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 160684918) has the molecular formula C130H167Cl2N11O26S2 and a molecular weight of 2434.86 g/mol. Its IUPAC name is 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID160684918
Molecular FormulaC130H167Cl2N11O26S2
Molecular Weight2434.86 g/mol
Exact Mass2432.09
IUPAC Nametrans-(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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C)cs3)nc3c(Cl)c(OCCOC)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C)cs3)nc3c(Cl)c(OCCOC)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@]1(CC(O)[C@@H]1CC(Oc2cc(-n3ccc(CC(C)C)n3)nc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H65N5O8.C42H52ClN3O9S.C42H50ClN3O9S/c1-9-30-24-46(30,44(55)56)25-39(52)38-21-34(26-50(38)43(54)36(45(4,5)6)22-42(53)59-33-18-28-17-29(28)19-33)58-40-23-41(51-13-12-31(48-51)16-27(2)3)47-37-20-32(10-11-35(37)40)57-15-14-49(7)8;2*1-7-25-18-42(25,40(50)51)19-32(47)31-15-27(20-46(31)39(49)29(41(3,4)5)16-35(48)55-26-13-23-12-24(23)14-26)54-34-17-30(38-44-22(2)21-56-38)45-37-28(34)8-9-33(36(37)43)53-11-10-52-6/h10-13,20,23,27-30,33-34,36,38-39,52H,9,14-19,21-22,24-26H2,1-8H3,(H,55,56);8-9,17,21,23-27,29,31H,7,10-16,18-20H2,1-6H3,(H,50,51);7-9,17,21,23-27,29,31H,1,10-16,18-20H2,2-6H3,(H,50,51)/t28-,29+,30-,33?,34?,36-,38+,39?,46-;2*23-,24+,25-,26?,27-,29-,31+,42-/m111/s1
InChIKeyROQCTONVKGXRSZ-ATEFGAJVSA-N
XLogP21.43
TPSA465.45 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds50
Heavy Atoms171
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002434.86
LogP ≤ 521.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 160684918) is 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C)cs3)nc3c(Cl)c(OCCOC)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C)cs3)nc3c(Cl)c(OCCOC)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@]1(CC(O)[C@@H]1CC(Oc2cc(-n3ccc(CC(C)C)n3)nc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.
What is the InChIKey of 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is ROQCTONVKGXRSZ-ATEFGAJVSA-N. The full InChI is InChI=1S/C46H65N5O8.C42H52ClN3O9S.C42H50ClN3O9S/c1-9-30-24-46(30,44(55)56)25-39(52)38-21-34(26-50(38)43(54)36(45(4,5)6)22-42(53)59-33-18-28-17-29(28)19-33)58-40-23-41(51-13-12-31(48-51)16-27(2)3)47-37-20-32(10-11-35(37)40)57-15-14-49(7)8;2*1-7-25-18-42(25,40(50)51)19-32(47)31-15-27(20-46(31)39(49)29(41(3,4)5)16-35(48)55-26-13-23-12-24(23)14-26)54-34-17-30(38-44-22(2)21-56-38)45-37-28(34)8-9-33(36(37)43)53-11-10-52-6/h10-13,20,23,27-30,33-34,36,38-39,52H,9,14-19,21-22,24-26H2,1-8H3,(H,55,56);8-9,17,21,23-27,29,31H,7,10-16,18-20H2,1-6H3,(H,50,51);7-9,17,21,23-27,29,31H,1,10-16,18-20H2,2-6H3,(H,50,51)/t28-,29+,30-,33?,34?,36-,38+,39?,46-;2*23-,24+,25-,26?,27-,29-,31+,42-/m111/s1.
What are the key properties of 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid?
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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2434.86 g/mol, XLogP of 21.43, 50 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-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-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 160684918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).