[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C35H49F3N2O7 — CID 155238636

IUPAC[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
SMILESCC(C)(N)CC(C)(C(=O)OCC(O)CCC(CO)COc1ccc2cc(-c3ccc(CCCO)cc3C(F)(F)F)oc2c1)C(C)(C)N
InChIInChI=1S/C35H49F3N2O7/c1-32(2,39)21-34(5,33(3,4)40)31(44)46-20-25(43)11-8-23(18-42)19-45-26-12-10-24-16-30(47-29(24)17-26)27-13-9-22(7-6-14-41)15-28(27)35(36,37)38/h9-10,12-13,15-17,23,25,41-43H,6-8,11,14,18-21,39-40H2,1-5H3
InChIKeyVUPGBQTXBWOYET-UHFFFAOYSA-N
MW666.78 g/mol
LogP5.59
Rot. Bonds17

About [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155238636) has the molecular formula C35H49F3N2O7 and a molecular weight of 666.78 g/mol. Its IUPAC name is [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
PubChem CID155238636
Molecular FormulaC35H49F3N2O7
Molecular Weight666.78 g/mol
Exact Mass666.35
IUPAC Name[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
SMILESCC(C)(N)CC(C)(C(=O)OCC(O)CCC(CO)COc1ccc2cc(-c3ccc(CCCO)cc3C(F)(F)F)oc2c1)C(C)(C)N
InChIInChI=1S/C35H49F3N2O7/c1-32(2,39)21-34(5,33(3,4)40)31(44)46-20-25(43)11-8-23(18-42)19-45-26-12-10-24-16-30(47-29(24)17-26)27-13-9-22(7-6-14-41)15-28(27)35(36,37)38/h9-10,12-13,15-17,23,25,41-43H,6-8,11,14,18-21,39-40H2,1-5H3
InChIKeyVUPGBQTXBWOYET-UHFFFAOYSA-N
XLogP5.59
TPSA161.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate with MolForge

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Related Compounds

[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
CID 155238634
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
CID 155238658
[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262587
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 154029973
[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 162570845
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155266322
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262667
[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 162608919
[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238642

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The IUPAC name of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 155238636) is [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.
What is the SMILES notation for [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The canonical SMILES for [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is CC(C)(N)CC(C)(C(=O)OCC(O)CCC(CO)COc1ccc2cc(-c3ccc(CCCO)cc3C(F)(F)F)oc2c1)C(C)(C)N.
What is the InChIKey of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The InChIKey is VUPGBQTXBWOYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N2O7/c1-32(2,39)21-34(5,33(3,4)40)31(44)46-20-25(43)11-8-23(18-42)19-45-26-12-10-24-16-30(47-29(24)17-26)27-13-9-22(7-6-14-41)15-28(27)35(36,37)38/h9-10,12-13,15-17,23,25,41-43H,6-8,11,14,18-21,39-40H2,1-5H3.
What are the key properties of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 666.78 g/mol, XLogP of 5.59, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155238636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).