methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C62H71F2N9O6 — CID 123269495

IUPACmethyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2cc(-c3cc(-c4cccc(N5CCC(C)CC5)c4)cc4c(-c5cc6nc(C7CCCN7C(O)C(NC(=O)OC)C7CCCC7)[nH]c6cc5F)cccc34)c(F)cc2[nH]1)C1CCCC1
InChIInChI=1S/C62H71F2N9O6/c1-35-22-26-71(27-23-35)40-17-8-16-38(28-40)39-29-43-41(44(30-39)46-32-50-52(34-48(46)64)68-58(66-50)54-21-11-25-73(54)60(75)56(70-62(77)79-3)37-14-6-7-15-37)18-9-19-42(43)45-31-49-51(33-47(45)63)67-57(65-49)53-20-10-24-72(53)59(74)55(69-61(76)78-2)36-12-4-5-13-36/h8-9,16-19,28-37,53-56,59,74H,4-7,10-15,20-27H2,1-3H3,(H,65,67)(H,66,68)(H,69,76)(H,70,77)
InChIKeyHSULSBZWSZZVRQ-UHFFFAOYSA-N
MW1076.30 g/mol
LogP12.06
Rot. Bonds13

About methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123269495) has the molecular formula C62H71F2N9O6 and a molecular weight of 1076.30 g/mol. Its IUPAC name is methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID123269495
Molecular FormulaC62H71F2N9O6
Molecular Weight1076.30 g/mol
Exact Mass1075.55
IUPAC Namemethyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2cc(-c3cc(-c4cccc(N5CCC(C)CC5)c4)cc4c(-c5cc6nc(C7CCCN7C(O)C(NC(=O)OC)C7CCCC7)[nH]c6cc5F)cccc34)c(F)cc2[nH]1)C1CCCC1
InChIInChI=1S/C62H71F2N9O6/c1-35-22-26-71(27-23-35)40-17-8-16-38(28-40)39-29-43-41(44(30-39)46-32-50-52(34-48(46)64)68-58(66-50)54-21-11-25-73(54)60(75)56(70-62(77)79-3)37-14-6-7-15-37)18-9-19-42(43)45-31-49-51(33-47(45)63)67-57(65-49)53-20-10-24-72(53)59(74)55(69-61(76)78-2)36-12-4-5-13-36/h8-9,16-19,28-37,53-56,59,74H,4-7,10-15,20-27H2,1-3H3,(H,65,67)(H,66,68)(H,69,76)(H,70,77)
InChIKeyHSULSBZWSZZVRQ-UHFFFAOYSA-N
XLogP12.06
TPSA181.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.30
LogP ≤ 512.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Pibrentasvir
CID 58031952
Ravidasvir
CID 52918888
C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
CID 71474517
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49868745
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870775
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoro-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913104
methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 52950399
methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57339455
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 57339489
methyl N-[(2S)-1-[(2S)-2-[4-fluoro-6-[4-[7-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031885
Desfluoro Pibrentasvir Impurity
CID 58031892
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031898

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123269495) is methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2cc(-c3cc(-c4cccc(N5CCC(C)CC5)c4)cc4c(-c5cc6nc(C7CCCN7C(O)C(NC(=O)OC)C7CCCC7)[nH]c6cc5F)cccc34)c(F)cc2[nH]1)C1CCCC1.
What is the InChIKey of methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HSULSBZWSZZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71F2N9O6/c1-35-22-26-71(27-23-35)40-17-8-16-38(28-40)39-29-43-41(44(30-39)46-32-50-52(34-48(46)64)68-58(66-50)54-21-11-25-73(54)60(75)56(70-62(77)79-3)37-14-6-7-15-37)18-9-19-42(43)45-31-49-51(33-47(45)63)67-57(65-49)53-20-10-24-72(53)59(74)55(69-61(76)78-2)36-12-4-5-13-36/h8-9,16-19,28-37,53-56,59,74H,4-7,10-15,20-27H2,1-3H3,(H,65,67)(H,66,68)(H,69,76)(H,70,77).
What are the key properties of methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1076.30 g/mol, XLogP of 12.06, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-cyclopentyl-2-[2-[5-[5-[2-[1-[2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]naphthalen-1-yl]-6-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123269495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).