methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate

C34H43ClN2O6 — CID 149085867

IUPACmethyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2cc3ccccc3nc2Cl)C[C@H]1C(=O)OC)C1CCCC1
InChIInChI=1S/C34H43ClN2O6/c1-3-4-5-13-23-15-10-17-29(23)43-31(38)20-26(22-11-6-7-12-22)33(39)37-21-25(19-28(37)34(40)41-2)42-30-18-24-14-8-9-16-27(24)36-32(30)35/h3,8-9,14,16,18,22-23,25-26,28-29H,1,4-7,10-13,15,17,19-21H2,2H3/t23-,25-,26+,28+,29-/m1/s1
InChIKeyQRFXOIRHHDMLCC-IOIAXWCOSA-N
MW611.18 g/mol
LogP6.67
Rot. Bonds12

About methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate (PubChem CID 149085867) has the molecular formula C34H43ClN2O6 and a molecular weight of 611.18 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate
PubChem CID149085867
Molecular FormulaC34H43ClN2O6
Molecular Weight611.18 g/mol
Exact Mass610.28
IUPAC Namemethyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2cc3ccccc3nc2Cl)C[C@H]1C(=O)OC)C1CCCC1
InChIInChI=1S/C34H43ClN2O6/c1-3-4-5-13-23-15-10-17-29(23)43-31(38)20-26(22-11-6-7-12-22)33(39)37-21-25(19-28(37)34(40)41-2)42-30-18-24-14-8-9-16-27(24)36-32(30)35/h3,8-9,14,16,18,22-23,25-26,28-29H,1,4-7,10-13,15,17,19-21H2,2H3/t23-,25-,26+,28+,29-/m1/s1
InChIKeyQRFXOIRHHDMLCC-IOIAXWCOSA-N
XLogP6.67
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.18
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 87195837
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 144710482
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014290
methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014185
tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
CID 137398319
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 160576545
(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 87195467
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 67304070
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopentyl]oxyethyl]butanoyl]-3-ethylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopentyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;methane;hydrochloride
CID 161128448
methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate
CID 143887418
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate (CID 149085867) is methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate is C=CCCC[C@@H]1CCC[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2cc3ccccc3nc2Cl)C[C@H]1C(=O)OC)C1CCCC1.
What is the InChIKey of methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QRFXOIRHHDMLCC-IOIAXWCOSA-N. The full InChI is InChI=1S/C34H43ClN2O6/c1-3-4-5-13-23-15-10-17-29(23)43-31(38)20-26(22-11-6-7-12-22)33(39)37-21-25(19-28(37)34(40)41-2)42-30-18-24-14-8-9-16-27(24)36-32(30)35/h3,8-9,14,16,18,22-23,25-26,28-29H,1,4-7,10-13,15,17,19-21H2,2H3/t23-,25-,26+,28+,29-/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 611.18 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 149085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).