[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C134H171Cl3N14O29S — CID 161057593

IUPAC[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-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(OC3=NC=CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(C)=O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OC3=NN=CC3)nc3c(Cl)c(OCCN4CCOCC4)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(Oc3nnc(C)s3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H59ClN4O9.C44H56ClN5O10S.C44H56ClN5O10/c1-6-30-24-46(30,27(2)52)25-36(53)35-21-32(26-51(35)44(55)34(45(3,4)5)22-41(54)59-31-19-28-18-29(28)20-31)58-38-23-40(60-39-8-7-11-48-39)49-43-33(38)9-10-37(42(43)47)57-17-14-50-12-15-56-16-13-50;1-6-27-21-44(27,41(54)55)22-33(51)32-18-29(23-50(32)40(53)31(43(3,4)5)19-37(52)59-28-16-25-15-26(25)17-28)58-35-20-36(60-42-48-47-24(2)61-42)46-39-30(35)7-8-34(38(39)45)57-14-11-49-9-12-56-13-10-49;1-5-27-22-44(27,42(54)55)23-33(51)32-19-29(24-50(32)41(53)31(43(2,3)4)20-38(52)59-28-17-25-16-26(25)18-28)58-35-21-37(60-36-8-9-46-48-36)47-40-30(35)6-7-34(39(40)45)57-15-12-49-10-13-56-14-11-49/h7,9-11,23,28-32,34-35H,6,8,12-22,24-26H2,1-5H3;7-8,20,25-29,31-32H,6,9-19,21-23H2,1-5H3,(H,54,55);6-7,9,21,25-29,31-32H,5,8,10-20,22-24H2,1-4H3,(H,54,55)/t28-,29+,30-,31?,32-,34-,35+,46+;2*25-,26+,27-,28?,29-,31-,32+,44-/m111/s1
InChIKeyUCYORKGIMJQONG-LRILOACRSA-N
MW2580.34 g/mol
LogP19.72
Rot. Bonds49

About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 161057593) has the molecular formula C134H171Cl3N14O29S and a molecular weight of 2580.34 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID161057593
Molecular FormulaC134H171Cl3N14O29S
Molecular Weight2580.34 g/mol
Exact Mass2577.11
IUPAC Name[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-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(OC3=NC=CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(C)=O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OC3=NN=CC3)nc3c(Cl)c(OCCN4CCOCC4)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(Oc3nnc(C)s3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H59ClN4O9.C44H56ClN5O10S.C44H56ClN5O10/c1-6-30-24-46(30,27(2)52)25-36(53)35-21-32(26-51(35)44(55)34(45(3,4)5)22-41(54)59-31-19-28-18-29(28)20-31)58-38-23-40(60-39-8-7-11-48-39)49-43-33(38)9-10-37(42(43)47)57-17-14-50-12-15-56-16-13-50;1-6-27-21-44(27,41(54)55)22-33(51)32-18-29(23-50(32)40(53)31(43(3,4)5)19-37(52)59-28-16-25-15-26(25)17-28)58-35-20-36(60-42-48-47-24(2)61-42)46-39-30(35)7-8-34(38(39)45)57-14-11-49-9-12-56-13-10-49;1-5-27-22-44(27,42(54)55)23-33(51)32-19-29(24-50(32)41(53)31(43(2,3)4)20-38(52)59-28-17-25-16-26(25)18-28)58-35-21-37(60-36-8-9-46-48-36)47-40-30(35)6-7-34(39(40)45)57-15-12-49-10-13-56-14-11-49/h7,9-11,23,28-32,34-35H,6,8,12-22,24-26H2,1-5H3;7-8,20,25-29,31-32H,6,9-19,21-23H2,1-5H3,(H,54,55);6-7,9,21,25-29,31-32H,5,8,10-20,22-24H2,1-4H3,(H,54,55)/t28-,29+,30-,31?,32-,34-,35+,46+;2*25-,26+,27-,28?,29-,31-,32+,44-/m111/s1
InChIKeyUCYORKGIMJQONG-LRILOACRSA-N
XLogP19.72
TPSA504.72 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds49
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002580.34
LogP ≤ 519.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-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 [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 161057593) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-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(OC3=NC=CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(C)=O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OC3=NN=CC3)nc3c(Cl)c(OCCN4CCOCC4)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(Oc3nnc(C)s3)nc3c(Cl)c(OCCN4CCOCC4)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 [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is UCYORKGIMJQONG-LRILOACRSA-N. The full InChI is InChI=1S/C46H59ClN4O9.C44H56ClN5O10S.C44H56ClN5O10/c1-6-30-24-46(30,27(2)52)25-36(53)35-21-32(26-51(35)44(55)34(45(3,4)5)22-41(54)59-31-19-28-18-29(28)20-31)58-38-23-40(60-39-8-7-11-48-39)49-43-33(38)9-10-37(42(43)47)57-17-14-50-12-15-56-16-13-50;1-6-27-21-44(27,41(54)55)22-33(51)32-18-29(23-50(32)40(53)31(43(3,4)5)19-37(52)59-28-16-25-15-26(25)17-28)58-35-20-36(60-42-48-47-24(2)61-42)46-39-30(35)7-8-34(38(39)45)57-14-11-49-9-12-56-13-10-49;1-5-27-22-44(27,42(54)55)23-33(51)32-19-29(24-50(32)41(53)31(43(2,3)4)20-38(52)59-28-17-25-16-26(25)18-28)58-35-21-37(60-36-8-9-46-48-36)47-40-30(35)6-7-34(39(40)45)57-15-12-49-10-13-56-14-11-49/h7,9-11,23,28-32,34-35H,6,8,12-22,24-26H2,1-5H3;7-8,20,25-29,31-32H,6,9-19,21-23H2,1-5H3,(H,54,55);6-7,9,21,25-29,31-32H,5,8,10-20,22-24H2,1-4H3,(H,54,55)/t28-,29+,30-,31?,32-,34-,35+,46+;2*25-,26+,27-,28?,29-,31-,32+,44-/m111/s1.
What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2580.34 g/mol, XLogP of 19.72, 49 rotatable bonds, 2 hydrogen bond donors, and 39 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-[2-[(1R,2R)-1-acetyl-2-ethylcyclopropyl]acetyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3H-pyrrol-2-yloxy)quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;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-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-7-(2-morpholin-4-ylethoxy)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-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4H-pyrazol-3-yloxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 161057593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).