cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H48FN5O11S — CID 25267356

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[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](Oc2c3cc(F)ccc3nc3c2oc2cc(OC)c(OC)cc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H48FN5O11S/c1-6-22-19-42(22,40(51)47-60(53,54)26-12-13-26)46-38(49)30-16-25(20-48(30)39(50)34(21(2)3)45-41(52)58-24-9-7-8-10-24)57-36-27-15-23(43)11-14-29(27)44-35-28-17-32(55-4)33(56-5)18-31(28)59-37(35)36/h6,11,14-15,17-18,21-22,24-26,30,34H,1,7-10,12-13,16,19-20H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t22-,25-,30+,34+,42-/m1/s1
InChIKeyWPVKOUYNONFELE-GHPDFALXSA-N
MW849.93 g/mol
LogP5.00
Rot. Bonds14

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25267356) has the molecular formula C42H48FN5O11S and a molecular weight of 849.93 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25267356
Molecular FormulaC42H48FN5O11S
Molecular Weight849.93 g/mol
Exact Mass849.31
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[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](Oc2c3cc(F)ccc3nc3c2oc2cc(OC)c(OC)cc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H48FN5O11S/c1-6-22-19-42(22,40(51)47-60(53,54)26-12-13-26)46-38(49)30-16-25(20-48(30)39(50)34(21(2)3)45-41(52)58-24-9-7-8-10-24)57-36-27-15-23(43)11-14-29(27)44-35-28-17-32(55-4)33(56-5)18-31(28)59-37(35)36/h6,11,14-15,17-18,21-22,24-26,30,34H,1,7-10,12-13,16,19-20H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t22-,25-,30+,34+,42-/m1/s1
InChIKeyWPVKOUYNONFELE-GHPDFALXSA-N
XLogP5.00
TPSA204.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.93
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25267356) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[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](Oc2c3cc(F)ccc3nc3c2oc2cc(OC)c(OC)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-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WPVKOUYNONFELE-GHPDFALXSA-N. The full InChI is InChI=1S/C42H48FN5O11S/c1-6-22-19-42(22,40(51)47-60(53,54)26-12-13-26)46-38(49)30-16-25(20-48(30)39(50)34(21(2)3)45-41(52)58-24-9-7-8-10-24)57-36-27-15-23(43)11-14-29(27)44-35-28-17-32(55-4)33(56-5)18-31(28)59-37(35)36/h6,11,14-15,17-18,21-22,24-26,30,34H,1,7-10,12-13,16,19-20H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t22-,25-,30+,34+,42-/m1/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-7,8-dimethoxy-[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-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 849.93 g/mol, XLogP of 5.00, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(2-fluoro-7,8-dimethoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25267356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).