trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C127H154Cl3N11O26 — CID 158633474

IUPACtrans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(N)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(NC(=O)OC(C)(C)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3cccn3)cc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H57ClN4O10.C41H49ClN4O8.C40H48ClN3O8/c1-9-26-21-46(26,42(55)56)22-34(52)33-18-28(23-51(33)41(54)30(44(2,3)4)19-38(53)60-27-16-24-15-25(24)17-27)59-36-20-32(49-40-29(36)13-14-35(58-8)39(40)47)31-11-10-12-37(48-31)50-43(57)61-45(5,6)7;1-6-23-18-41(23,39(50)51)19-31(47)30-15-25(20-46(30)38(49)27(40(2,3)4)16-35(48)54-24-13-21-12-22(21)14-24)53-33-17-29(28-8-7-9-34(43)44-28)45-37-26(33)10-11-32(52-5)36(37)42;1-6-24-19-40(24,38(48)49)20-32(45)31-17-27(21-43(31)37(47)30(39(2,3)4)18-35(46)52-26-13-22-12-23(22)14-26)51-34-16-25(44-11-7-10-42-44)15-29-28(34)8-9-33(50-5)36(29)41/h10-14,20,24-28,30,33H,9,15-19,21-23H2,1-8H3,(H,55,56)(H,48,50,57);7-11,17,21-25,27,30H,6,12-16,18-20H2,1-5H3,(H2,43,44)(H,50,51);7-11,15-16,22-24,26-27,30-31H,6,12-14,17-21H2,1-5H3,(H,48,49)/t24-,25+,26-,27?,28-,30-,33+,46-;21-,22+,23-,24?,25-,27-,30+,41-;22-,23+,24-,26?,27-,30-,31+,40-/m111/s1
InChIKeyHZMBCNRXNOUETL-YAJNWCLHSA-N
MW2357.04 g/mol
LogP22.14
Rot. Bonds40

About trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 158633474) has the molecular formula C127H154Cl3N11O26 and a molecular weight of 2357.04 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID158633474
Molecular FormulaC127H154Cl3N11O26
Molecular Weight2357.04 g/mol
Exact Mass2354.01
IUPAC Nametrans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(N)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(NC(=O)OC(C)(C)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3cccn3)cc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H57ClN4O10.C41H49ClN4O8.C40H48ClN3O8/c1-9-26-21-46(26,42(55)56)22-34(52)33-18-28(23-51(33)41(54)30(44(2,3)4)19-38(53)60-27-16-24-15-25(24)17-27)59-36-20-32(49-40-29(36)13-14-35(58-8)39(40)47)31-11-10-12-37(48-31)50-43(57)61-45(5,6)7;1-6-23-18-41(23,39(50)51)19-31(47)30-15-25(20-46(30)38(49)27(40(2,3)4)16-35(48)54-24-13-21-12-22(21)14-24)53-33-17-29(28-8-7-9-34(43)44-28)45-37-26(33)10-11-32(52-5)36(37)42;1-6-24-19-40(24,38(48)49)20-32(45)31-17-27(21-43(31)37(47)30(39(2,3)4)18-35(46)52-26-13-22-12-23(22)14-26)51-34-16-25(44-11-7-10-42-44)15-29-28(34)8-9-33(50-5)36(29)41/h10-14,20,24-28,30,33H,9,15-19,21-23H2,1-8H3,(H,55,56)(H,48,50,57);7-11,17,21-25,27,30H,6,12-16,18-20H2,1-5H3,(H2,43,44)(H,50,51);7-11,15-16,22-24,26-27,30-31H,6,12-14,17-21H2,1-5H3,(H,48,49)/t24-,25+,26-,27?,28-,30-,33+,46-;21-,22+,23-,24?,25-,27-,30+,41-;22-,23+,24-,26?,27-,30-,31+,40-/m111/s1
InChIKeyHZMBCNRXNOUETL-YAJNWCLHSA-N
XLogP22.14
TPSA492.05 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002357.04
LogP ≤ 522.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid 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

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-(propan-2-ylamino)-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
CID 157328872
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-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 157228853
trans-methyl (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-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 58545513
trans-(1R,2R)-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-ethylcyclopropane-1-carboxylic acid
CID 158136128
trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 25167405
(1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 159557860
trans-(1R,2R)-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-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158118814
trans-(1R,2R)-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-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-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-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 159651016
trans-(1R,2S)-1-[2-[(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-[5-methyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
CID 58545518
trans-methyl (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-(2-methoxy-1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 161011736
(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 161350724
8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 159916611

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 158633474) is trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(N)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(NC(=O)OC(C)(C)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@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3cccn3)cc3c(Cl)c(OC)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,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is HZMBCNRXNOUETL-YAJNWCLHSA-N. The full InChI is InChI=1S/C46H57ClN4O10.C41H49ClN4O8.C40H48ClN3O8/c1-9-26-21-46(26,42(55)56)22-34(52)33-18-28(23-51(33)41(54)30(44(2,3)4)19-38(53)60-27-16-24-15-25(24)17-27)59-36-20-32(49-40-29(36)13-14-35(58-8)39(40)47)31-11-10-12-37(48-31)50-43(57)61-45(5,6)7;1-6-23-18-41(23,39(50)51)19-31(47)30-15-25(20-46(30)38(49)27(40(2,3)4)16-35(48)54-24-13-21-12-22(21)14-24)53-33-17-29(28-8-7-9-34(43)44-28)45-37-26(33)10-11-32(52-5)36(37)42;1-6-24-19-40(24,38(48)49)20-32(45)31-17-27(21-43(31)37(47)30(39(2,3)4)18-35(46)52-26-13-22-12-23(22)14-26)51-34-16-25(44-11-7-10-42-44)15-29-28(34)8-9-33(50-5)36(29)41/h10-14,20,24-28,30,33H,9,15-19,21-23H2,1-8H3,(H,55,56)(H,48,50,57);7-11,17,21-25,27,30H,6,12-16,18-20H2,1-5H3,(H2,43,44)(H,50,51);7-11,15-16,22-24,26-27,30-31H,6,12-14,17-21H2,1-5H3,(H,48,49)/t24-,25+,26-,27?,28-,30-,33+,46-;21-,22+,23-,24?,25-,27-,30+,41-;22-,23+,24-,26?,27-,30-,31+,40-/m111/s1.
What are the key properties of trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2357.04 g/mol, XLogP of 22.14, 40 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[2-[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-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-(5-chloro-6-methoxy-3-pyrazol-1-ylnaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158633474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).