heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate

C79H156N4O6S2 — CID 176630372

IUPACheptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate
SMILESCCCCCCCCCCCSCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CC(=O)NCCN(CCCCCS)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C79H156N4O6S2/c1-6-11-16-21-26-27-28-40-54-71-91-72-55-41-39-51-66-82(64-49-37-29-35-47-60-78(86)88-74(56-43-31-22-17-12-7-2)57-44-32-23-18-13-8-3)68-62-80-76(84)73-77(85)81-63-69-83(67-52-42-53-70-90)65-50-38-30-36-48-61-79(87)89-75(58-45-33-24-19-14-9-4)59-46-34-25-20-15-10-5/h74-75,90H,6-73H2,1-5H3,(H,80,84)(H,81,85)
InChIKeyVHKSAMKXPFJCSB-UHFFFAOYSA-N
MW1322.27 g/mol
LogP22.64
Rot. Bonds76

About heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate

heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate (PubChem CID 176630372) has the molecular formula C79H156N4O6S2 and a molecular weight of 1322.27 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate
PubChem CID176630372
Molecular FormulaC79H156N4O6S2
Molecular Weight1322.27 g/mol
Exact Mass1321.15
IUPAC Nameheptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate
SMILESCCCCCCCCCCCSCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CC(=O)NCCN(CCCCCS)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C79H156N4O6S2/c1-6-11-16-21-26-27-28-40-54-71-91-72-55-41-39-51-66-82(64-49-37-29-35-47-60-78(86)88-74(56-43-31-22-17-12-7-2)57-44-32-23-18-13-8-3)68-62-80-76(84)73-77(85)81-63-69-83(67-52-42-53-70-90)65-50-38-30-36-48-61-79(87)89-75(58-45-33-24-19-14-9-4)59-46-34-25-20-15-10-5/h74-75,90H,6-73H2,1-5H3,(H,80,84)(H,81,85)
InChIKeyVHKSAMKXPFJCSB-UHFFFAOYSA-N
XLogP22.64
TPSA117.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds76
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.27
LogP ≤ 522.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-[[4-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-tridecan-3-yloxyhexyl)amino]ethylamino]-3-methyl-4-oxobutanoyl]amino]ethyl-(6-oxo-6-tridecan-3-yloxyhexyl)amino]octanoate
CID 174286967
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107
tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 171608260
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate
CID 166078470
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate (CID 176630372) is heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate is CCCCCCCCCCCSCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CC(=O)NCCN(CCCCCS)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate?
The InChIKey is VHKSAMKXPFJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H156N4O6S2/c1-6-11-16-21-26-27-28-40-54-71-91-72-55-41-39-51-66-82(64-49-37-29-35-47-60-78(86)88-74(56-43-31-22-17-12-7-2)57-44-32-23-18-13-8-3)68-62-80-76(84)73-77(85)81-63-69-83(67-52-42-53-70-90)65-50-38-30-36-48-61-79(87)89-75(58-45-33-24-19-14-9-4)59-46-34-25-20-15-10-5/h74-75,90H,6-73H2,1-5H3,(H,80,84)(H,81,85).
What are the key properties of heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate?
heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate has a molecular weight of 1322.27 g/mol, XLogP of 22.64, 76 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate is sourced from PubChem (CID 176630372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).