methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H42F4N8O8 — CID 70811096

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2cc3cc4oc(-c5cnc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cc3o2)[nH]1)C(C)C
InChIInChI=1S/C38H42F4N8O8/c1-17(2)29(47-35(53)55-5)33(51)49-15-37(39,40)11-23(49)31-43-13-21(45-31)27-9-19-7-26-20(8-25(19)57-27)10-28(58-26)22-14-44-32(46-22)24-12-38(41,42)16-50(24)34(52)30(18(3)4)48-36(54)56-6/h7-10,13-14,17-18,23-24,29-30H,11-12,15-16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t23-,24-,29-,30-/m0/s1
InChIKeyYWEGQMCAGWLMAT-XCUDZRBYSA-N
MW814.79 g/mol
LogP6.54
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70811096) has the molecular formula C38H42F4N8O8 and a molecular weight of 814.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70811096
Molecular FormulaC38H42F4N8O8
Molecular Weight814.79 g/mol
Exact Mass814.31
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2cc3cc4oc(-c5cnc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cc3o2)[nH]1)C(C)C
InChIInChI=1S/C38H42F4N8O8/c1-17(2)29(47-35(53)55-5)33(51)49-15-37(39,40)11-23(49)31-43-13-21(45-31)27-9-19-7-26-20(8-25(19)57-27)10-28(58-26)22-14-44-32(46-22)24-12-38(41,42)16-50(24)34(52)30(18(3)4)48-36(54)56-6/h7-10,13-14,17-18,23-24,29-30H,11-12,15-16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t23-,24-,29-,30-/m0/s1
InChIKeyYWEGQMCAGWLMAT-XCUDZRBYSA-N
XLogP6.54
TPSA200.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.79
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70811096) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2cc3cc4oc(-c5cnc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cc3o2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YWEGQMCAGWLMAT-XCUDZRBYSA-N. The full InChI is InChI=1S/C38H42F4N8O8/c1-17(2)29(47-35(53)55-5)33(51)49-15-37(39,40)11-23(49)31-43-13-21(45-31)27-9-19-7-26-20(8-25(19)57-27)10-28(58-26)22-14-44-32(46-22)24-12-38(41,42)16-50(24)34(52)30(18(3)4)48-36(54)56-6/h7-10,13-14,17-18,23-24,29-30H,11-12,15-16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t23-,24-,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.79 g/mol, XLogP of 6.54, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70811096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).