(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

C38H53BrN6O9S — CID 11542435

IUPAC(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C38H53BrN6O9S/c1-9-22-20-38(22,36(49)43-55(50,51)44(6)7)42-34(47)27-17-24(54-29-19-31(53-10-2)41-33-25(29)15-16-28(52-8)32(33)39)21-45(27)35(48)26(37(3,4)5)18-30(46)40-23-13-11-12-14-23/h9,15-16,19,22-24,26-27H,1,10-14,17-18,20-21H2,2-8H3,(H,40,46)(H,42,47)(H,43,49)/t22-,24-,26-,27-,38-/m1/s1
InChIKeyUIXMZECAUJTKRP-HTMDDHEUSA-N
MW849.85 g/mol
LogP3.85
Rot. Bonds15

About (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 11542435) has the molecular formula C38H53BrN6O9S and a molecular weight of 849.85 g/mol. Its IUPAC name is (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID11542435
Molecular FormulaC38H53BrN6O9S
Molecular Weight849.85 g/mol
Exact Mass848.28
IUPAC Name(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C38H53BrN6O9S/c1-9-22-20-38(22,36(49)43-55(50,51)44(6)7)42-34(47)27-17-24(54-29-19-31(53-10-2)41-33-25(29)15-16-28(52-8)32(33)39)21-45(27)35(48)26(37(3,4)5)18-30(46)40-23-13-11-12-14-23/h9,15-16,19,22-24,26-27H,1,10-14,17-18,20-21H2,2-8H3,(H,40,46)(H,42,47)(H,43,49)/t22-,24-,26-,27-,38-/m1/s1
InChIKeyUIXMZECAUJTKRP-HTMDDHEUSA-N
XLogP3.85
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.85
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide
CID 11542256
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58755625
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-5-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58755595
(2R,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(2-ethoxy-8-methylsulfanylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 11513115
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
cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 71598017
trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 135912258
trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 58755622
(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59450832
tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride
CID 162232691
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 46239286
trans-(1R,2S)-1-[[(2S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 71588937

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 11542435) is (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C.
What is the InChIKey of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is UIXMZECAUJTKRP-HTMDDHEUSA-N. The full InChI is InChI=1S/C38H53BrN6O9S/c1-9-22-20-38(22,36(49)43-55(50,51)44(6)7)42-34(47)27-17-24(54-29-19-31(53-10-2)41-33-25(29)15-16-28(52-8)32(33)39)21-45(27)35(48)26(37(3,4)5)18-30(46)40-23-13-11-12-14-23/h9,15-16,19,22-24,26-27H,1,10-14,17-18,20-21H2,2-8H3,(H,40,46)(H,42,47)(H,43,49)/t22-,24-,26-,27-,38-/m1/s1.
What are the key properties of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 849.85 g/mol, XLogP of 3.85, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-1-[(2S)-2-[2-(cyclopentylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11542435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).