heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate

C54H103N3O4 — CID 170755191

IUPACheptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
SMILESC=C1C(=O)C(NCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCC(C)O[C@H](CC)CCCCCCCC)=C1NC
InChIInChI=1S/C54H103N3O4/c1-8-12-15-18-24-31-39-49(11-4)60-47(5)38-30-23-21-28-35-44-57(46-37-43-56-53-52(55-7)48(6)54(53)59)45-36-29-22-27-34-42-51(58)61-50(40-32-25-19-16-13-9-2)41-33-26-20-17-14-10-3/h47,49-50,55-56H,6,8-46H2,1-5,7H3/t47?,49-/m1/s1
InChIKeyJBOPERVNQLJHAP-KFHZWEFBSA-N
MW858.43 g/mol
LogP14.87
Rot. Bonds47

About heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate

heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate (PubChem CID 170755191) has the molecular formula C54H103N3O4 and a molecular weight of 858.43 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
PubChem CID170755191
Molecular FormulaC54H103N3O4
Molecular Weight858.43 g/mol
Exact Mass857.79
IUPAC Nameheptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
SMILESC=C1C(=O)C(NCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCC(C)O[C@H](CC)CCCCCCCC)=C1NC
InChIInChI=1S/C54H103N3O4/c1-8-12-15-18-24-31-39-49(11-4)60-47(5)38-30-23-21-28-35-44-57(46-37-43-56-53-52(55-7)48(6)54(53)59)45-36-29-22-27-34-42-51(58)61-50(40-32-25-19-16-13-9-2)41-33-26-20-17-14-10-3/h47,49-50,55-56H,6,8-46H2,1-5,7H3/t47?,49-/m1/s1
InChIKeyJBOPERVNQLJHAP-KFHZWEFBSA-N
XLogP14.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.43
LogP ≤ 514.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

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
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
CID 170759317
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
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
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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate?
The IUPAC name of 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) is heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate is C=C1C(=O)C(NCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCC(C)O[C@H](CC)CCCCCCCC)=C1NC.
What is the InChIKey of heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate?
The InChIKey is JBOPERVNQLJHAP-KFHZWEFBSA-N. The full InChI is InChI=1S/C54H103N3O4/c1-8-12-15-18-24-31-39-49(11-4)60-47(5)38-30-23-21-28-35-44-57(46-37-43-56-53-52(55-7)48(6)54(53)59)45-36-29-22-27-34-42-51(58)61-50(40-32-25-19-16-13-9-2)41-33-26-20-17-14-10-3/h47,49-50,55-56H,6,8-46H2,1-5,7H3/t47?,49-/m1/s1.
What are the key properties of heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate?
heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate has a molecular weight of 858.43 g/mol, XLogP of 14.87, 47 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate is sourced from PubChem (CID 170755191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).