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

C36H50N6O9S — CID 58755595

IUPACcyclopentyl 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
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OC)c(C)c3ncccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C36H50N6O9S/c1-9-22-19-36(22,33(45)40-52(47,48)41(6)7)39-31(43)26-17-24(50-28-18-27(49-8)21(2)29-25(28)15-12-16-37-29)20-42(26)32(44)30(35(3,4)5)38-34(46)51-23-13-10-11-14-23/h9,12,15-16,18,22-24,26,30H,1,10-11,13-14,17,19-20H2,2-8H3,(H,38,46)(H,39,43)(H,40,45)/t22?,24-,26+,30-,36?/m1/s1
InChIKeyUEKAVCPNLIIIAZ-NZKJYQTOSA-N
MW742.90 g/mol
LogP2.97
Rot. Bonds12

About 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

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 (PubChem CID 58755595) has the molecular formula C36H50N6O9S and a molecular weight of 742.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentyl 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
PubChem CID58755595
Molecular FormulaC36H50N6O9S
Molecular Weight742.90 g/mol
Exact Mass742.34
IUPAC Namecyclopentyl 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
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OC)c(C)c3ncccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C36H50N6O9S/c1-9-22-19-36(22,33(45)40-52(47,48)41(6)7)39-31(43)26-17-24(50-28-18-27(49-8)21(2)29-25(28)15-12-16-37-29)20-42(26)32(44)30(35(3,4)5)38-34(46)51-23-13-10-11-14-23/h9,12,15-16,18,22-24,26,30H,1,10-11,13-14,17,19-20H2,2-8H3,(H,38,46)(H,39,43)(H,40,45)/t22?,24-,26+,30-,36?/m1/s1
InChIKeyUEKAVCPNLIIIAZ-NZKJYQTOSA-N
XLogP2.97
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.90
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-8-methylquinolin-5-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89080246
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-[(2R,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylpiperazin-1-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11542372
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 58755668
4-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7,8-dimethylquinoline-2-carboxylic acid
CID 58078427
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 N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59997143
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methoxycarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89107931
trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 46930347
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134693823
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
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67562474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OC)c(C)c3ncccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is UEKAVCPNLIIIAZ-NZKJYQTOSA-N. The full InChI is InChI=1S/C36H50N6O9S/c1-9-22-19-36(22,33(45)40-52(47,48)41(6)7)39-31(43)26-17-24(50-28-18-27(49-8)21(2)29-25(28)15-12-16-37-29)20-42(26)32(44)30(35(3,4)5)38-34(46)51-23-13-10-11-14-23/h9,12,15-16,18,22-24,26,30H,1,10-11,13-14,17,19-20H2,2-8H3,(H,38,46)(H,39,43)(H,40,45)/t22?,24-,26+,30-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 742.90 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58755595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).