cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H44FN5O7S2 — CID 86575043

IUPACcyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]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](c2csc(-c3ccccc3F)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H44FN5O7S2/c1-5-21-17-35(21,32(44)40-50(46,47)23-14-15-23)39-29(42)27-16-20(26-19-49-30(37-26)24-12-8-9-13-25(24)36)18-41(27)31(43)28(34(2,3)4)38-33(45)48-22-10-6-7-11-22/h5,8-9,12-13,19-23,27-28H,1,6-7,10-11,14-18H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t20-,21-,27+,28?,35-/m1/s1
InChIKeyMUJFJIYNWQKQPW-LADVONEMSA-N
MW729.90 g/mol
LogP4.39
Rot. Bonds11

About cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 86575043) has the molecular formula C35H44FN5O7S2 and a molecular weight of 729.90 g/mol. Its IUPAC name is cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID86575043
Molecular FormulaC35H44FN5O7S2
Molecular Weight729.90 g/mol
Exact Mass729.27
IUPAC Namecyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]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](c2csc(-c3ccccc3F)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H44FN5O7S2/c1-5-21-17-35(21,32(44)40-50(46,47)23-14-15-23)39-29(42)27-16-20(26-19-49-30(37-26)24-12-8-9-13-25(24)36)18-41(27)31(43)28(34(2,3)4)38-33(45)48-22-10-6-7-11-22/h5,8-9,12-13,19-23,27-28H,1,6-7,10-11,14-18H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t20-,21-,27+,28?,35-/m1/s1
InChIKeyMUJFJIYNWQKQPW-LADVONEMSA-N
XLogP4.39
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.90
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]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)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71727636
cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86574746
cyclohexyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24983999
cyclopentyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(4-phenylphenyl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53237799
cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89126809
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
CID 59781460
cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24969563
cyclopentyl N-[(2S)-1-[(5S)-3-benzyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53236213
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(E)-quinolin-3-ylmethylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25264131
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(E)-(3-phenylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25010158
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(2-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714253
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(E)-[2-(1,2,4-triazol-1-yl)phenyl]methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25010508

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 86575043) is cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]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](c2csc(-c3ccccc3F)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MUJFJIYNWQKQPW-LADVONEMSA-N. The full InChI is InChI=1S/C35H44FN5O7S2/c1-5-21-17-35(21,32(44)40-50(46,47)23-14-15-23)39-29(42)27-16-20(26-19-49-30(37-26)24-12-8-9-13-25(24)36)18-41(27)31(43)28(34(2,3)4)38-33(45)48-22-10-6-7-11-22/h5,8-9,12-13,19-23,27-28H,1,6-7,10-11,14-18H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t20-,21-,27+,28?,35-/m1/s1.
What are the key properties of cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 729.90 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86575043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).