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

C38H50ClN5O8S — CID 67562474

IUPACcyclopentyl 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
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(CCC)CC1
InChIInChI=1S/C38H50ClN5O8S/c1-6-15-37(16-17-37)53(49,50)43-34(47)38(21-23(38)7-2)42-32(45)29-20-26(51-30-14-18-40-28-19-24(39)12-13-27(28)30)22-44(29)33(46)31(36(3,4)5)41-35(48)52-25-10-8-9-11-25/h7,12-14,18-19,23,25-26,29,31H,2,6,8-11,15-17,20-22H2,1,3-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26+,29-,31+,38+/m0/s1
InChIKeyDGXBCBXIXFCSTD-ISZPTLEWSA-N
MW772.37 g/mol
LogP5.16
Rot. Bonds13

About 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

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 (PubChem CID 67562474) has the molecular formula C38H50ClN5O8S and a molecular weight of 772.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentyl 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
PubChem CID67562474
Molecular FormulaC38H50ClN5O8S
Molecular Weight772.37 g/mol
Exact Mass771.31
IUPAC Namecyclopentyl 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
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(CCC)CC1
InChIInChI=1S/C38H50ClN5O8S/c1-6-15-37(16-17-37)53(49,50)43-34(47)38(21-23(38)7-2)42-32(45)29-20-26(51-30-14-18-40-28-19-24(39)12-13-27(28)30)22-44(29)33(46)31(36(3,4)5)41-35(48)52-25-10-8-9-11-25/h7,12-14,18-19,23,25-26,29,31H,2,6,8-11,15-17,20-22H2,1,3-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26+,29-,31+,38+/m0/s1
InChIKeyDGXBCBXIXFCSTD-ISZPTLEWSA-N
XLogP5.16
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.37
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[1-[2-[[2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 160738174
cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25216408
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
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
bis(tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);1-propylcyclopropane-1-sulfonamide;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 159693476
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
tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5277271
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
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
tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773681
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(CCC)CC1.
What is the InChIKey of 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?
The InChIKey is DGXBCBXIXFCSTD-ISZPTLEWSA-N. The full InChI is InChI=1S/C38H50ClN5O8S/c1-6-15-37(16-17-37)53(49,50)43-34(47)38(21-23(38)7-2)42-32(45)29-20-26(51-30-14-18-40-28-19-24(39)12-13-27(28)30)22-44(29)33(46)31(36(3,4)5)41-35(48)52-25-10-8-9-11-25/h7,12-14,18-19,23,25-26,29,31H,2,6,8-11,15-17,20-22H2,1,3-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26+,29-,31+,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 772.37 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).