undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate

C53H99N3O6 — CID 176693310

IUPACundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC1=C(NC)C(=O)C2OC12
InChIInChI=1S/C53H99N3O6/c1-6-10-13-16-21-28-36-45(9-4)60-47(57)39-31-24-19-26-33-42-56(44-35-41-55-50-49(54-5)51(59)53-52(50)62-53)43-34-27-20-25-32-40-48(58)61-46(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h45-46,52-55H,6-44H2,1-5H3
InChIKeyLACSBGRUZJBYBV-UHFFFAOYSA-N
MW874.39 g/mol
LogP13.22
Rot. Bonds46

About undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate (PubChem CID 176693310) has the molecular formula C53H99N3O6 and a molecular weight of 874.39 g/mol. Its IUPAC name is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate
PubChem CID176693310
Molecular FormulaC53H99N3O6
Molecular Weight874.39 g/mol
Exact Mass873.75
IUPAC Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC1=C(NC)C(=O)C2OC12
InChIInChI=1S/C53H99N3O6/c1-6-10-13-16-21-28-36-45(9-4)60-47(57)39-31-24-19-26-33-42-56(44-35-41-55-50-49(54-5)51(59)53-52(50)62-53)43-34-27-20-25-32-40-48(58)61-46(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h45-46,52-55H,6-44H2,1-5H3
InChIKeyLACSBGRUZJBYBV-UHFFFAOYSA-N
XLogP13.22
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.39
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
CID 170759317
heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 174321268
heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
CID 170755191
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146447838
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate?
The IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate (CID 176693310) is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC1=C(NC)C(=O)C2OC12.
What is the InChIKey of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate?
The InChIKey is LACSBGRUZJBYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99N3O6/c1-6-10-13-16-21-28-36-45(9-4)60-47(57)39-31-24-19-26-33-42-56(44-35-41-55-50-49(54-5)51(59)53-52(50)62-53)43-34-27-20-25-32-40-48(58)61-46(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h45-46,52-55H,6-44H2,1-5H3.
What are the key properties of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate?
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate has a molecular weight of 874.39 g/mol, XLogP of 13.22, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 176693310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).