methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C55H64F6N12O8+2 — CID 58032079

IUPACmethyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc5cc4F)N3c3c[n+](F)c(N4CCC(c5c(F)cccc5F)CC4)[n+](F)c3)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C55H62F6N12O8/c1-28(78-3)47(66-53(76)80-5)51(74)69-18-8-12-44(69)49-62-38-22-32(36(58)24-40(38)64-49)42-14-15-43(73(42)31-26-71(60)55(72(61)27-31)68-20-16-30(17-21-68)46-34(56)10-7-11-35(46)57)33-23-39-41(25-37(33)59)65-50(63-39)45-13-9-19-70(45)52(75)48(29(2)79-4)67-54(77)81-6/h7,10-11,22-30,42-45,47-48H,8-9,12-21H2,1-6H3,(H2-2,62,63,64,65,66,67,76,77)/p+2/t28-,29-,42-,43-,44+,45+,47+,48+/m1/s1
InChIKeyLRZANZWSRJJWCF-MTRLEWGASA-P
MW1135.18 g/mol
LogP7.35
Rot. Bonds15

About methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 58032079) has the molecular formula C55H64F6N12O8+2 and a molecular weight of 1135.18 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID58032079
Molecular FormulaC55H64F6N12O8+2
Molecular Weight1135.18 g/mol
Exact Mass1134.49
IUPAC Namemethyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc5cc4F)N3c3c[n+](F)c(N4CCC(c5c(F)cccc5F)CC4)[n+](F)c3)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C55H62F6N12O8/c1-28(78-3)47(66-53(76)80-5)51(74)69-18-8-12-44(69)49-62-38-22-32(36(58)24-40(38)64-49)42-14-15-43(73(42)31-26-71(60)55(72(61)27-31)68-20-16-30(17-21-68)46-34(56)10-7-11-35(46)57)33-23-39-41(25-37(33)59)65-50(63-39)45-13-9-19-70(45)52(75)48(29(2)79-4)67-54(77)81-6/h7,10-11,22-30,42-45,47-48H,8-9,12-21H2,1-6H3,(H2-2,62,63,64,65,66,67,76,77)/p+2/t28-,29-,42-,43-,44+,45+,47+,48+/m1/s1
InChIKeyLRZANZWSRJJWCF-MTRLEWGASA-P
XLogP7.35
TPSA207.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.18
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-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

Related Compounds

Pibrentasvir
CID 58031952
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
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
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
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-[(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
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031918
methyl N-[(2S)-1-[(2S)-2-[6-fluoro-5-[4-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031931
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031986

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 58032079) is methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc5cc4F)N3c3c[n+](F)c(N4CCC(c5c(F)cccc5F)CC4)[n+](F)c3)cc2[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is LRZANZWSRJJWCF-MTRLEWGASA-P. The full InChI is InChI=1S/C55H62F6N12O8/c1-28(78-3)47(66-53(76)80-5)51(74)69-18-8-12-44(69)49-62-38-22-32(36(58)24-40(38)64-49)42-14-15-43(73(42)31-26-71(60)55(72(61)27-31)68-20-16-30(17-21-68)46-34(56)10-7-11-35(46)57)33-23-39-41(25-37(33)59)65-50(63-39)45-13-9-19-70(45)52(75)48(29(2)79-4)67-54(77)81-6/h7,10-11,22-30,42-45,47-48H,8-9,12-21H2,1-6H3,(H2-2,62,63,64,65,66,67,76,77)/p+2/t28-,29-,42-,43-,44+,45+,47+,48+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1135.18 g/mol, XLogP of 7.35, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[2-[4-(2,6-difluorophenyl)piperidin-1-yl]-1,3-difluoropyrimidine-1,3-diium-5-yl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58032079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).