(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

C32H42N4O8S2 — CID 11513115

IUPAC(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(SC)cccc23)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C32H42N4O8S2/c1-7-18-16-32(18,30(40)35-46(41,42)20-12-13-20)34-28(38)22-14-19(17-36(22)29(39)27(37)31(3,4)5)44-23-15-25(43-8-2)33-26-21(23)10-9-11-24(26)45-6/h7,9-11,15,18-20,22,27,37H,1,8,12-14,16-17H2,2-6H3,(H,34,38)(H,35,40)/t18-,19-,22-,27-,32-/m1/s1
InChIKeyUTQLNNLODLWMTG-GNCMCLLUSA-N
MW674.84 g/mol
LogP2.78
Rot. Bonds12

About (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

(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 (PubChem CID 11513115) has the molecular formula C32H42N4O8S2 and a molecular weight of 674.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11513115
Molecular FormulaC32H42N4O8S2
Molecular Weight674.84 g/mol
Exact Mass674.24
IUPAC Name(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(SC)cccc23)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C32H42N4O8S2/c1-7-18-16-32(18,30(40)35-46(41,42)20-12-13-20)34-28(38)22-14-19(17-36(22)29(39)27(37)31(3,4)5)44-23-15-25(43-8-2)33-26-21(23)10-9-11-24(26)45-6/h7,9-11,15,18-20,22,27,37H,1,8,12-14,16-17H2,2-6H3,(H,34,38)(H,35,40)/t18-,19-,22-,27-,32-/m1/s1
InChIKeyUTQLNNLODLWMTG-GNCMCLLUSA-N
XLogP2.78
TPSA164.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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
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-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593860
(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
(2-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593607
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide
CID 25106044
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 59319289
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423450
phenyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082466
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide
CID 25106021
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277204

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(SC)cccc23)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (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?
The InChIKey is UTQLNNLODLWMTG-GNCMCLLUSA-N. The full InChI is InChI=1S/C32H42N4O8S2/c1-7-18-16-32(18,30(40)35-46(41,42)20-12-13-20)34-28(38)22-14-19(17-36(22)29(39)27(37)31(3,4)5)44-23-15-25(43-8-2)33-26-21(23)10-9-11-24(26)45-6/h7,9-11,15,18-20,22,27,37H,1,8,12-14,16-17H2,2-6H3,(H,34,38)(H,35,40)/t18-,19-,22-,27-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 674.84 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11513115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).