3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C53H98N2O5 — CID 167180850

IUPAC3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C#CC1CC1
InChIInChI=1S/C53H98N2O5/c1-5-9-13-15-19-25-34-50(35-26-20-16-14-10-6-2)60-53(58)37-28-22-18-24-30-45-55(46-31-43-54-51(56)41-40-49-38-39-49)44-29-23-17-21-27-36-52(57)59-47-42-48(32-11-7-3)33-12-8-4/h48-50H,5-39,42-47H2,1-4H3,(H,54,56)
InChIKeyRGDSXXNEJJQHEH-UHFFFAOYSA-N
MW843.38 g/mol
LogP14.23
Rot. Bonds44

About 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 167180850) has the molecular formula C53H98N2O5 and a molecular weight of 843.38 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID167180850
Molecular FormulaC53H98N2O5
Molecular Weight843.38 g/mol
Exact Mass842.75
IUPAC Name3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C#CC1CC1
InChIInChI=1S/C53H98N2O5/c1-5-9-13-15-19-25-34-50(35-26-20-16-14-10-6-2)60-53(58)37-28-22-18-24-30-45-55(46-31-43-54-51(56)41-40-49-38-39-49)44-29-23-17-21-27-36-52(57)59-47-42-48(32-11-7-3)33-12-8-4/h48-50H,5-39,42-47H2,1-4H3,(H,54,56)
InChIKeyRGDSXXNEJJQHEH-UHFFFAOYSA-N
XLogP14.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.38
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
CID 175996987
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 155720176
3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
CID 167180906
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389132
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 167180850) is 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C#CC1CC1.
What is the InChIKey of 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is RGDSXXNEJJQHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H98N2O5/c1-5-9-13-15-19-25-34-50(35-26-20-16-14-10-6-2)60-53(58)37-28-22-18-24-30-45-55(46-31-43-54-51(56)41-40-49-38-39-49)44-29-23-17-21-27-36-52(57)59-47-42-48(32-11-7-3)33-12-8-4/h48-50H,5-39,42-47H2,1-4H3,(H,54,56).
What are the key properties of 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 843.38 g/mol, XLogP of 14.23, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167180850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).