trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

C37H49ClN2O9 — CID 159075331

IUPACtrans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
SMILESCCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)OC)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C3CCOCC3)C2)c2cccc(Cl)c2n1
InChIInChI=1S/C37H49ClN2O9/c1-7-23-19-37(23,35(44)45-6)20-29(41)28-16-24(48-30-18-31(47-8-2)39-33-25(30)10-9-11-27(33)38)21-40(28)34(43)26(22-12-14-46-15-13-22)17-32(42)49-36(3,4)5/h9-11,18,22-24,26,28H,7-8,12-17,19-21H2,1-6H3/t23-,24-,26+,28+,37-/m1/s1
InChIKeyGMPNKQBSDVZXHX-PCNRWQCVSA-N
MW701.26 g/mol
LogP5.96
Rot. Bonds13

About trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (PubChem CID 159075331) has the molecular formula C37H49ClN2O9 and a molecular weight of 701.26 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
PubChem CID159075331
Molecular FormulaC37H49ClN2O9
Molecular Weight701.26 g/mol
Exact Mass700.31
IUPAC Nametrans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
SMILESCCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)OC)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C3CCOCC3)C2)c2cccc(Cl)c2n1
InChIInChI=1S/C37H49ClN2O9/c1-7-23-19-37(23,35(44)45-6)20-29(41)28-16-24(48-30-18-31(47-8-2)39-33-25(30)10-9-11-27(33)38)21-40(28)34(43)26(22-12-14-46-15-13-22)17-32(42)49-36(3,4)5/h9-11,18,22-24,26,28H,7-8,12-17,19-21H2,1-6H3/t23-,24-,26+,28+,37-/m1/s1
InChIKeyGMPNKQBSDVZXHX-PCNRWQCVSA-N
XLogP5.96
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.26
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
CID 161163921
trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 159806765
tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane
CID 158023653
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
tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate
CID 158202800
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,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 89085866
tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25213237
tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159863237
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-[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,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-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158129285

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (CID 159075331) is trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)OC)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C3CCOCC3)C2)c2cccc(Cl)c2n1.
What is the InChIKey of trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
The InChIKey is GMPNKQBSDVZXHX-PCNRWQCVSA-N. The full InChI is InChI=1S/C37H49ClN2O9/c1-7-23-19-37(23,35(44)45-6)20-29(41)28-16-24(48-30-18-31(47-8-2)39-33-25(30)10-9-11-27(33)38)21-40(28)34(43)26(22-12-14-46-15-13-22)17-32(42)49-36(3,4)5/h9-11,18,22-24,26,28H,7-8,12-17,19-21H2,1-6H3/t23-,24-,26+,28+,37-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 701.26 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 159075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).