trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C130H165Cl2N13O26S — CID 157328211

IUPACtrans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCNCC4)ccc23)CC1C(=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(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3cccn3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C48H62ClN5O9.C43H55ClN4O9S.C39H48N4O8/c1-7-29-23-48(29,45(58)59)24-38(55)33-19-31(20-34(33)44(57)35(47(4,5)6)21-41(56)63-30-17-27-16-28(27)18-30)62-40-22-36(37-25-61-46(53-37)51-26(2)3)52-43-32(40)8-9-39(42(43)49)60-15-14-54-12-10-50-11-13-54;1-8-23-18-43(23,40(52)53)19-33(49)32-15-27(20-48(32)39(51)29(42(4,5)6)16-36(50)57-26-13-24-9-10-25(14-26)55-24)56-35-17-30(31-21-58-41(47-31)45-22(2)3)46-38-28(35)11-12-34(54-7)37(38)44;1-6-24-19-39(24,37(47)48)20-32(44)31-16-27(50-33-18-34(43-11-7-10-40-43)41-30-15-25(49-5)8-9-28(30)33)21-42(31)36(46)29(38(2,3)4)17-35(45)51-26-13-22-12-23(22)14-26/h7-9,22,25-31,33-35,50H,1,10-21,23-24H2,2-6H3,(H,51,53)(H,58,59);11-12,17,21-27,29,32H,8-10,13-16,18-20H2,1-7H3,(H,45,47)(H,52,53);7-11,15,18,22-24,26-27,29,31H,6,12-14,16-17,19-21H2,1-5H3,(H,47,48)/t27-,28+,29-,30?,31-,33-,34?,35-,48-;23-,24-,25+,26?,27-,29-,32+,43-;22-,23+,24-,26?,27-,29-,31+,39-/m111/s1
InChIKeyBEYYZOZLORYROY-IMPWMHMESA-N
MW2428.79 g/mol
LogP21.21
Rot. Bonds47

About trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 157328211) has the molecular formula C130H165Cl2N13O26S and a molecular weight of 2428.79 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID157328211
Molecular FormulaC130H165Cl2N13O26S
Molecular Weight2428.79 g/mol
Exact Mass2426.11
IUPAC Nametrans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCNCC4)ccc23)CC1C(=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(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3cccn3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C48H62ClN5O9.C43H55ClN4O9S.C39H48N4O8/c1-7-29-23-48(29,45(58)59)24-38(55)33-19-31(20-34(33)44(57)35(47(4,5)6)21-41(56)63-30-17-27-16-28(27)18-30)62-40-22-36(37-25-61-46(53-37)51-26(2)3)52-43-32(40)8-9-39(42(43)49)60-15-14-54-12-10-50-11-13-54;1-8-23-18-43(23,40(52)53)19-33(49)32-15-27(20-48(32)39(51)29(42(4,5)6)16-36(50)57-26-13-24-9-10-25(14-26)55-24)56-35-17-30(31-21-58-41(47-31)45-22(2)3)46-38-28(35)11-12-34(54-7)37(38)44;1-6-24-19-39(24,37(47)48)20-32(44)31-16-27(50-33-18-34(43-11-7-10-40-43)41-30-15-25(49-5)8-9-28(30)33)21-42(31)36(46)29(38(2,3)4)17-35(45)51-26-13-22-12-23(22)14-26/h7-9,22,25-31,33-35,50H,1,10-21,23-24H2,2-6H3,(H,51,53)(H,58,59);11-12,17,21-27,29,32H,8-10,13-16,18-20H2,1-7H3,(H,45,47)(H,52,53);7-11,15,18,22-24,26-27,29,31H,6,12-14,16-17,19-21H2,1-5H3,(H,47,48)/t27-,28+,29-,30?,31-,33-,34?,35-,48-;23-,24-,25+,26?,27-,29-,32+,43-;22-,23+,24-,26?,27-,29-,31+,39-/m111/s1
InChIKeyBEYYZOZLORYROY-IMPWMHMESA-N
XLogP21.21
TPSA499.05 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds47
Heavy Atoms172
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.79
LogP ≤ 521.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-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-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 157328211) is trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCNCC4)ccc23)CC1C(=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(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3cccn3)nc3cc(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,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is BEYYZOZLORYROY-IMPWMHMESA-N. The full InChI is InChI=1S/C48H62ClN5O9.C43H55ClN4O9S.C39H48N4O8/c1-7-29-23-48(29,45(58)59)24-38(55)33-19-31(20-34(33)44(57)35(47(4,5)6)21-41(56)63-30-17-27-16-28(27)18-30)62-40-22-36(37-25-61-46(53-37)51-26(2)3)52-43-32(40)8-9-39(42(43)49)60-15-14-54-12-10-50-11-13-54;1-8-23-18-43(23,40(52)53)19-33(49)32-15-27(20-48(32)39(51)29(42(4,5)6)16-36(50)57-26-13-24-9-10-25(14-26)55-24)56-35-17-30(31-21-58-41(47-31)45-22(2)3)46-38-28(35)11-12-34(54-7)37(38)44;1-6-24-19-39(24,37(47)48)20-32(44)31-16-27(50-33-18-34(43-11-7-10-40-43)41-30-15-25(49-5)8-9-28(30)33)21-42(31)36(46)29(38(2,3)4)17-35(45)51-26-13-22-12-23(22)14-26/h7-9,22,25-31,33-35,50H,1,10-21,23-24H2,2-6H3,(H,51,53)(H,58,59);11-12,17,21-27,29,32H,8-10,13-16,18-20H2,1-7H3,(H,45,47)(H,52,53);7-11,15,18,22-24,26-27,29,31H,6,12-14,16-17,19-21H2,1-5H3,(H,47,48)/t27-,28+,29-,30?,31-,33-,34?,35-,48-;23-,24-,25+,26?,27-,29-,32+,43-;22-,23+,24-,26?,27-,29-,31+,39-/m111/s1.
What are the key properties of trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2428.79 g/mol, XLogP of 21.21, 47 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[2-[(1R,4R)-2-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxycyclopentyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;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-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 157328211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).