[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate

C36H53F3N2O10 — CID 154029958

IUPAC[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
SMILESCCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(OCC(O)C(O)CC(O)C(O)CCCOC(=O)C(CC(C)(C)N)C(C)(C)N)cc3o2)o1
InChIInChI=1S/C36H53F3N2O10/c1-6-7-8-10-23-17-31(51-36(37,38)39)32(49-23)30-15-21-12-13-22(16-29(21)50-30)48-20-28(45)27(44)18-26(43)25(42)11-9-14-47-33(46)24(35(4,5)41)19-34(2,3)40/h12-13,15-17,24-28,42-45H,6-11,14,18-20,40-41H2,1-5H3
InChIKeyTUCYXDFRVGDRPY-UHFFFAOYSA-N
MW730.82 g/mol
LogP5.34
Rot. Bonds21

About [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate

[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate (PubChem CID 154029958) has the molecular formula C36H53F3N2O10 and a molecular weight of 730.82 g/mol. Its IUPAC name is [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
PubChem CID154029958
Molecular FormulaC36H53F3N2O10
Molecular Weight730.82 g/mol
Exact Mass730.37
IUPAC Name[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
SMILESCCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(OCC(O)C(O)CC(O)C(O)CCCOC(=O)C(CC(C)(C)N)C(C)(C)N)cc3o2)o1
InChIInChI=1S/C36H53F3N2O10/c1-6-7-8-10-23-17-31(51-36(37,38)39)32(49-23)30-15-21-12-13-22(16-29(21)50-30)48-20-28(45)27(44)18-26(43)25(42)11-9-14-47-33(46)24(35(4,5)41)19-34(2,3)40/h12-13,15-17,24-28,42-45H,6-11,14,18-20,40-41H2,1-5H3
InChIKeyTUCYXDFRVGDRPY-UHFFFAOYSA-N
XLogP5.34
TPSA204.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate with MolForge

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Related Compounds

[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
CID 155005049
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238546
[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
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238757
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238656
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238643
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238667
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[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

Frequently Asked Questions

What is the IUPAC name of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?
The IUPAC name of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate (CID 154029958) is [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate.
What is the SMILES notation for [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?
The canonical SMILES for [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate is CCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(OCC(O)C(O)CC(O)C(O)CCCOC(=O)C(CC(C)(C)N)C(C)(C)N)cc3o2)o1.
What is the InChIKey of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?
The InChIKey is TUCYXDFRVGDRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F3N2O10/c1-6-7-8-10-23-17-31(51-36(37,38)39)32(49-23)30-15-21-12-13-22(16-29(21)50-30)48-20-28(45)27(44)18-26(43)25(42)11-9-14-47-33(46)24(35(4,5)41)19-34(2,3)40/h12-13,15-17,24-28,42-45H,6-11,14,18-20,40-41H2,1-5H3.
What are the key properties of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate has a molecular weight of 730.82 g/mol, XLogP of 5.34, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate is sourced from PubChem (CID 154029958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).