nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate

C53H96N2O6 — CID 167389061

IUPACnonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNC(=O)COCc1ccccc1
InChIInChI=1S/C53H96N2O6/c1-4-7-10-13-15-24-34-46-60-52(57)40-30-20-16-22-32-43-55(45-35-42-54-51(56)48-59-47-49-36-26-25-27-37-49)44-33-23-17-21-31-41-53(58)61-50(38-28-18-12-9-6-3)39-29-19-14-11-8-5-2/h25-27,36-37,50H,4-24,28-35,38-48H2,1-3H3,(H,54,56)
InChIKeyRUTUPNBYAFWVFW-UHFFFAOYSA-N
MW857.36 g/mol
LogP14.01
Rot. Bonds46

About nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate

nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate (PubChem CID 167389061) has the molecular formula C53H96N2O6 and a molecular weight of 857.36 g/mol. Its IUPAC name is nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
PubChem CID167389061
Molecular FormulaC53H96N2O6
Molecular Weight857.36 g/mol
Exact Mass856.73
IUPAC Namenonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNC(=O)COCc1ccccc1
InChIInChI=1S/C53H96N2O6/c1-4-7-10-13-15-24-34-46-60-52(57)40-30-20-16-22-32-43-55(45-35-42-54-51(56)48-59-47-49-36-26-25-27-37-49)44-33-23-17-21-31-41-53(58)61-50(38-28-18-12-9-6-3)39-29-19-14-11-8-5-2/h25-27,36-37,50H,4-24,28-35,38-48H2,1-3H3,(H,54,56)
InChIKeyRUTUPNBYAFWVFW-UHFFFAOYSA-N
XLogP14.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.36
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate with MolForge

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Related Compounds

nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167147590
undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
CID 168966476
nonyl 8-[3-[acetyl(methyl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-hydroxyacetyl)amino]propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(2-methylpropanoylamino)propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(2-oxopyrrolidin-1-yl)propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 159116284
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
heptadecan-9-yl 8-[2-hydroxyethyl-[8-(7-methoxy-7-oxoheptoxy)-8-oxooctyl]amino]nonanoate;nonyl 8-[3-[acetyl(methyl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(2-methylpropanoylamino)propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(2-oxopyrrolidin-1-yl)propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(propanoylamino)propyl]amino]octanoate
CID 161076415
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
The IUPAC name of nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate (CID 167389061) is nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
The canonical SMILES for nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNC(=O)COCc1ccccc1.
What is the InChIKey of nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
The InChIKey is RUTUPNBYAFWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96N2O6/c1-4-7-10-13-15-24-34-46-60-52(57)40-30-20-16-22-32-43-55(45-35-42-54-51(56)48-59-47-49-36-26-25-27-37-49)44-33-23-17-21-31-41-53(58)61-50(38-28-18-12-9-6-3)39-29-19-14-11-8-5-2/h25-27,36-37,50H,4-24,28-35,38-48H2,1-3H3,(H,54,56).
What are the key properties of nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate has a molecular weight of 857.36 g/mol, XLogP of 14.01, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 167389061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).