undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate

C53H104N2O6 — CID 146447839

IUPACundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C53H104N2O6/c1-9-13-16-19-24-31-39-48(12-4)59-50(56)42-34-27-22-29-36-45-55(47-38-44-54(8)52(58)61-53(5,6)7)46-37-30-23-28-35-43-51(57)60-49(40-32-25-20-17-14-10-2)41-33-26-21-18-15-11-3/h48-49H,9-47H2,1-8H3
InChIKeySYNFNZVGJUYJKH-UHFFFAOYSA-N
MW865.42 g/mol
LogP15.71
Rot. Bonds44

About undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate (PubChem CID 146447839) has the molecular formula C53H104N2O6 and a molecular weight of 865.42 g/mol. Its IUPAC name is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate
PubChem CID146447839
Molecular FormulaC53H104N2O6
Molecular Weight865.42 g/mol
Exact Mass864.79
IUPAC Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C53H104N2O6/c1-9-13-16-19-24-31-39-48(12-4)59-50(56)42-34-27-22-29-36-45-55(47-38-44-54(8)52(58)61-53(5,6)7)46-37-30-23-28-35-43-51(57)60-49(40-32-25-20-17-14-10-2)41-33-26-21-18-15-11-3/h48-49H,9-47H2,1-8H3
InChIKeySYNFNZVGJUYJKH-UHFFFAOYSA-N
XLogP15.71
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.42
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894567
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146483772
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
CID 146447905
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

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate?
The IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate (CID 146447839) is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate?
The InChIKey is SYNFNZVGJUYJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N2O6/c1-9-13-16-19-24-31-39-48(12-4)59-50(56)42-34-27-22-29-36-45-55(47-38-44-54(8)52(58)61-53(5,6)7)46-37-30-23-28-35-43-51(57)60-49(40-32-25-20-17-14-10-2)41-33-26-21-18-15-11-3/h48-49H,9-47H2,1-8H3.
What are the key properties of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate?
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate has a molecular weight of 865.42 g/mol, XLogP of 15.71, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate is sourced from PubChem (CID 146447839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).