Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
C137H172Cl3N13O30 — CID 159838977
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-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(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC4CC4)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)C(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(-c3coc(NC4CC4)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C49H64ClN5O10.C44H55ClN4O10.C44H53ClN4O10/c1-9-30-22-49(30,45(59)60)23-38(56)37-19-32(24-55(37)44(58)34(47(4,5)6)20-41(57)65-31-17-28-16-29(28)18-31)64-40-21-35(36-25-63-46(53-36)51-27(2)3)52-43-33(40)10-11-39(42(43)50)62-15-13-54-12-14-61-26-48(54,7)8;2*1-6-25-19-44(25,41(53)54)20-34(50)33-16-28(21-49(33)40(52)30(43(2,3)4)17-37(51)59-27-14-23-13-24(23)15-27)58-36-18-31(32-22-57-42(48-32)46-26-7-8-26)47-39-29(36)9-10-35(38(39)45)56-12-11-55-5/h9-11,21,25,27-32,34,37H,1,12-20,22-24,26H2,2-8H3,(H,51,53)(H,59,60);9-10,18,22-28,30,33H,6-8,11-17,19-21H2,1-5H3,(H,46,48)(H,53,54);6,9-10,18,22-28,30,33H,1,7-8,11-17,19-21H2,2-5H3,(H,46,48)(H,53,54)/t28-,29+,30-,31?,32-,34?,37+,49-;2*23-,24+,25-,27?,28-,30?,33+,44-/m111/s1
InChIKeyNOLBSNTUISDKGV-UYOFQHPBSA-N
MW2587.30 g/mol
LogP22.30
Rot. Bonds54
About Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 159838977) has the molecular formula C137H172Cl3N13O30 and a molecular weight of 2587.30 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid |
|---|---|
| PubChem CID | 159838977 |
| Molecular Formula | C137H172Cl3N13O30 |
| Molecular Weight | 2587.30 g/mol |
| Exact Mass | 2584.14 |
| IUPAC Name | trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid |
| SMILES | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC4CC4)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)C(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(-c3coc(NC4CC4)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O |
| InChI | InChI=1S/C49H64ClN5O10.C44H55ClN4O10.C44H53ClN4O10/c1-9-30-22-49(30,45(59)60)23-38(56)37-19-32(24-55(37)44(58)34(47(4,5)6)20-41(57)65-31-17-28-16-29(28)18-31)64-40-21-35(36-25-63-46(53-36)51-27(2)3)52-43-33(40)10-11-39(42(43)50)62-15-13-54-12-14-61-26-48(54,7)8;2*1-6-25-19-44(25,41(53)54)20-34(50)33-16-28(21-49(33)40(52)30(43(2,3)4)17-37(51)59-27-14-23-13-24(23)15-27)58-36-18-31(32-22-57-42(48-32)46-26-7-8-26)47-39-29(36)9-10-35(38(39)45)56-12-11-55-5/h9-11,21,25,27-32,34,37H,1,12-20,22-24,26H2,2-8H3,(H,51,53)(H,59,60);9-10,18,22-28,30,33H,6-8,11-17,19-21H2,1-5H3,(H,46,48)(H,53,54);6,9-10,18,22-28,30,33H,1,7-8,11-17,19-21H2,2-5H3,(H,46,48)(H,53,54)/t28-,29+,30-,31?,32-,34?,37+,49-;2*23-,24+,25-,27?,28-,30?,33+,44-/m111/s1 |
| InChIKey | NOLBSNTUISDKGV-UYOFQHPBSA-N |
| XLogP | 22.30 |
| TPSA | 542.10 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 183 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2587.30 |
| LogP ≤ 5 | 22.30 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 37 |
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'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid (CID 159838977) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-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(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC4CC4)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)C(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(-c3coc(NC4CC4)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)C(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-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is NOLBSNTUISDKGV-UYOFQHPBSA-N. The full InChI is InChI=1S/C49H64ClN5O10.C44H55ClN4O10.C44H53ClN4O10/c1-9-30-22-49(30,45(59)60)23-38(56)37-19-32(24-55(37)44(58)34(47(4,5)6)20-41(57)65-31-17-28-16-29(28)18-31)64-40-21-35(36-25-63-46(53-36)51-27(2)3)52-43-33(40)10-11-39(42(43)50)62-15-13-54-12-14-61-26-48(54,7)8;2*1-6-25-19-44(25,41(53)54)20-34(50)33-16-28(21-49(33)40(52)30(43(2,3)4)17-37(51)59-27-14-23-13-24(23)15-27)58-36-18-31(32-22-57-42(48-32)46-26-7-8-26)47-39-29(36)9-10-35(38(39)45)56-12-11-55-5/h9-11,21,25,27-32,34,37H,1,12-20,22-24,26H2,2-8H3,(H,51,53)(H,59,60);9-10,18,22-28,30,33H,6-8,11-17,19-21H2,1-5H3,(H,46,48)(H,53,54);6,9-10,18,22-28,30,33H,1,7-8,11-17,19-21H2,2-5H3,(H,46,48)(H,53,54)/t28-,29+,30-,31?,32-,34?,37+,49-;2*23-,24+,25-,27?,28-,30?,33+,44-/m111/s1.
What are the key properties of Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?
Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 2587.30 g/mol, XLogP of 22.30, 54 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(cyclopropylamino)-1,3-oxazol-4-yl]-7-(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2S)-1-[2-[(2S,4R)-1-[2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159838977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159838977 — identifiers, structure, computed properties (public domain)
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