cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H46FN5O10S — CID 25266647

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[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(OC)cc3nc3c2oc2ccc(F)cc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H46FN5O10S/c1-5-22-19-41(22,39(50)46-58(52,53)27-12-13-27)45-37(48)31-18-26(20-47(31)38(49)33(21(2)3)44-40(51)56-24-8-6-7-9-24)55-35-28-14-11-25(54-4)17-30(28)43-34-29-16-23(42)10-15-32(29)57-36(34)35/h5,10-11,14-17,21-22,24,26-27,31,33H,1,6-9,12-13,18-20H2,2-4H3,(H,44,51)(H,45,48)(H,46,50)/t22-,26-,31+,33+,41-/m1/s1
InChIKeySQVURKHAWZNPOA-MEBXZRBZSA-N
MW819.91 g/mol
LogP4.99
Rot. Bonds13

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25266647) has the molecular formula C41H46FN5O10S and a molecular weight of 819.91 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25266647
Molecular FormulaC41H46FN5O10S
Molecular Weight819.91 g/mol
Exact Mass819.29
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[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(OC)cc3nc3c2oc2ccc(F)cc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H46FN5O10S/c1-5-22-19-41(22,39(50)46-58(52,53)27-12-13-27)45-37(48)31-18-26(20-47(31)38(49)33(21(2)3)44-40(51)56-24-8-6-7-9-24)55-35-28-14-11-25(54-4)17-30(28)43-34-29-16-23(42)10-15-32(29)57-36(34)35/h5,10-11,14-17,21-22,24,26-27,31,33H,1,6-9,12-13,18-20H2,2-4H3,(H,44,51)(H,45,48)(H,46,50)/t22-,26-,31+,33+,41-/m1/s1
InChIKeySQVURKHAWZNPOA-MEBXZRBZSA-N
XLogP4.99
TPSA195.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25266647) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[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(OC)cc3nc3c2oc2ccc(F)cc23)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-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SQVURKHAWZNPOA-MEBXZRBZSA-N. The full InChI is InChI=1S/C41H46FN5O10S/c1-5-22-19-41(22,39(50)46-58(52,53)27-12-13-27)45-37(48)31-18-26(20-47(31)38(49)33(21(2)3)44-40(51)56-24-8-6-7-9-24)55-35-28-14-11-25(54-4)17-30(28)43-34-29-16-23(42)10-15-32(29)57-36(34)35/h5,10-11,14-17,21-22,24,26-27,31,33H,1,6-9,12-13,18-20H2,2-4H3,(H,44,51)(H,45,48)(H,46,50)/t22-,26-,31+,33+,41-/m1/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[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-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 819.91 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25266647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).