cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H44F3N5O9S — CID 25266649

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(C(F)(F)F)cc3nc3c2oc2ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H44F3N5O9S/c1-4-22-19-40(22,38(52)48-59(54,55)26-14-15-26)47-36(50)30-18-25(20-49(30)37(51)32(21(2)3)46-39(53)57-24-9-5-6-10-24)56-34-27-16-13-23(41(42,43)44)17-29(27)45-33-28-11-7-8-12-31(28)58-35(33)34/h4,7-8,11-13,16-17,21-22,24-26,30,32H,1,5-6,9-10,14-15,18-20H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/t22-,25-,30+,32+,40-/m1/s1
InChIKeyWMRUOFZTVPXSOC-FGANZRKESA-N
MW839.89 g/mol
LogP5.86
Rot. Bonds12

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25266649) has the molecular formula C41H44F3N5O9S and a molecular weight of 839.89 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25266649
Molecular FormulaC41H44F3N5O9S
Molecular Weight839.89 g/mol
Exact Mass839.28
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(C(F)(F)F)cc3nc3c2oc2ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H44F3N5O9S/c1-4-22-19-40(22,38(52)48-59(54,55)26-14-15-26)47-36(50)30-18-25(20-49(30)37(51)32(21(2)3)46-39(53)57-24-9-5-6-10-24)56-34-27-16-13-23(41(42,43)44)17-29(27)45-33-28-11-7-8-12-31(28)58-35(33)34/h4,7-8,11-13,16-17,21-22,24-26,30,32H,1,5-6,9-10,14-15,18-20H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/t22-,25-,30+,32+,40-/m1/s1
InChIKeyWMRUOFZTVPXSOC-FGANZRKESA-N
XLogP5.86
TPSA186.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.89
LogP ≤ 55.86
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-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25266649) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(C(F)(F)F)cc3nc3c2oc2ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WMRUOFZTVPXSOC-FGANZRKESA-N. The full InChI is InChI=1S/C41H44F3N5O9S/c1-4-22-19-40(22,38(52)48-59(54,55)26-14-15-26)47-36(50)30-18-25(20-49(30)37(51)32(21(2)3)46-39(53)57-24-9-5-6-10-24)56-34-27-16-13-23(41(42,43)44)17-29(27)45-33-28-11-7-8-12-31(28)58-35(33)34/h4,7-8,11-13,16-17,21-22,24-26,30,32H,1,5-6,9-10,14-15,18-20H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/t22-,25-,30+,32+,40-/m1/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.89 g/mol, XLogP of 5.86, 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-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)-[1]benzofuro[3,2-b]quinolin-11-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25266649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).