cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H43F2N5O9S — CID 25266992

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[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(F)cc3nc3c2oc2cccc(F)c23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H43F2N5O9S/c1-4-21-18-40(21,38(50)46-57(52,53)25-13-14-25)45-36(48)29-17-24(19-47(29)37(49)32(20(2)3)44-39(51)55-23-8-5-6-9-23)54-34-26-15-12-22(41)16-28(26)43-33-31-27(42)10-7-11-30(31)56-35(33)34/h4,7,10-12,15-16,20-21,23-25,29,32H,1,5-6,8-9,13-14,17-19H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/t21-,24-,29+,32+,40-/m1/s1
InChIKeyZFIQBFHWBQZMLF-KTXUSTROSA-N
MW807.87 g/mol
LogP5.12
Rot. Bonds12

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25266992) has the molecular formula C40H43F2N5O9S and a molecular weight of 807.87 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25266992
Molecular FormulaC40H43F2N5O9S
Molecular Weight807.87 g/mol
Exact Mass807.27
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[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(F)cc3nc3c2oc2cccc(F)c23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H43F2N5O9S/c1-4-21-18-40(21,38(50)46-57(52,53)25-13-14-25)45-36(48)29-17-24(19-47(29)37(49)32(20(2)3)44-39(51)55-23-8-5-6-9-23)54-34-26-15-12-22(41)16-28(26)43-33-31-27(42)10-7-11-30(31)56-35(33)34/h4,7,10-12,15-16,20-21,23-25,29,32H,1,5-6,8-9,13-14,17-19H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/t21-,24-,29+,32+,40-/m1/s1
InChIKeyZFIQBFHWBQZMLF-KTXUSTROSA-N
XLogP5.12
TPSA186.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.87
LogP ≤ 55.12
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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25266992) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[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-[(3,6-difluoro-[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-[(3,6-difluoro-[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(F)cc3nc3c2oc2cccc(F)c23)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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZFIQBFHWBQZMLF-KTXUSTROSA-N. The full InChI is InChI=1S/C40H43F2N5O9S/c1-4-21-18-40(21,38(50)46-57(52,53)25-13-14-25)45-36(48)29-17-24(19-47(29)37(49)32(20(2)3)44-39(51)55-23-8-5-6-9-23)54-34-26-15-12-22(41)16-28(26)43-33-31-27(42)10-7-11-30(31)56-35(33)34/h4,7,10-12,15-16,20-21,23-25,29,32H,1,5-6,8-9,13-14,17-19H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/t21-,24-,29+,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-[(3,6-difluoro-[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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 807.87 g/mol, XLogP of 5.12, 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-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).