methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C48H51F3N8O4 — CID 123392981

IUPACmethyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCCN(C(=O)C(NCC(F)(F)F)c1ccccc1)C(C)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C48H51F3N8O4/c1-6-22-58(46(61)40(52-26-48(49,50)51)29-11-8-7-9-12-29)28(4)43-53-36-20-16-32-24-30(14-18-34(32)41(36)55-43)31-15-19-35-33(25-31)17-21-37-42(35)56-44(54-37)38-13-10-23-59(38)45(60)39(27(2)3)57-47(62)63-5/h7-9,11-12,14-21,24-25,27-28,38-40,52H,6,10,13,22-23,26H2,1-5H3,(H,53,55)(H,54,56)(H,57,62)
InChIKeyWODRSYUHCFQYDT-UHFFFAOYSA-N
MW860.98 g/mol
LogP9.65
Rot. Bonds13

About methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 123392981) has the molecular formula C48H51F3N8O4 and a molecular weight of 860.98 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID123392981
Molecular FormulaC48H51F3N8O4
Molecular Weight860.98 g/mol
Exact Mass860.40
IUPAC Namemethyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCCN(C(=O)C(NCC(F)(F)F)c1ccccc1)C(C)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C48H51F3N8O4/c1-6-22-58(46(61)40(52-26-48(49,50)51)29-11-8-7-9-12-29)28(4)43-53-36-20-16-32-24-30(14-18-34(32)41(36)55-43)31-15-19-35-33(25-31)17-21-37-42(35)56-44(54-37)38-13-10-23-59(38)45(60)39(27(2)3)57-47(62)63-5/h7-9,11-12,14-21,24-25,27-28,38-40,52H,6,10,13,22-23,26H2,1-5H3,(H,53,55)(H,54,56)(H,57,62)
InChIKeyWODRSYUHCFQYDT-UHFFFAOYSA-N
XLogP9.65
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

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
Mk-8325
CID 126480214
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
((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-[(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-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913397
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
((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-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390093
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390385

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 123392981) is methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CCCN(C(=O)C(NCC(F)(F)F)c1ccccc1)C(C)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1.
What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is WODRSYUHCFQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F3N8O4/c1-6-22-58(46(61)40(52-26-48(49,50)51)29-11-8-7-9-12-29)28(4)43-53-36-20-16-32-24-30(14-18-34(32)41(36)55-43)31-15-19-35-33(25-31)17-21-37-42(35)56-44(54-37)38-13-10-23-59(38)45(60)39(27(2)3)57-47(62)63-5/h7-9,11-12,14-21,24-25,27-28,38-40,52H,6,10,13,22-23,26H2,1-5H3,(H,53,55)(H,54,56)(H,57,62).
What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 860.98 g/mol, XLogP of 9.65, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).