3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

C48H92N2O5 — CID 167181016

IUPAC3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1(C)CC1
InChIInChI=1S/C48H92N2O5/c1-6-10-20-29-44(30-21-11-7-2)34-42-55-46(52)32-23-17-15-19-25-39-50(40-26-37-49-47(53)48(5)35-36-48)38-24-18-14-16-22-31-45(51)54-41-33-43(27-12-8-3)28-13-9-4/h43-44H,6-42H2,1-5H3,(H,49,53)
InChIKeyZODUITSYIRBHTO-UHFFFAOYSA-N
MW777.27 g/mol
LogP12.92
Rot. Bonds41

About 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (PubChem CID 167181016) has the molecular formula C48H92N2O5 and a molecular weight of 777.27 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
PubChem CID167181016
Molecular FormulaC48H92N2O5
Molecular Weight777.27 g/mol
Exact Mass776.70
IUPAC Name3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1(C)CC1
InChIInChI=1S/C48H92N2O5/c1-6-10-20-29-44(30-21-11-7-2)34-42-55-46(52)32-23-17-15-19-25-39-50(40-26-37-49-47(53)48(5)35-36-48)38-24-18-14-16-22-31-45(51)54-41-33-43(27-12-8-3)28-13-9-4/h43-44H,6-42H2,1-5H3,(H,49,53)
InChIKeyZODUITSYIRBHTO-UHFFFAOYSA-N
XLogP12.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.27
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate
CID 170754917
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181023
3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180850
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 176570643
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
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
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (CID 167181016) is 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1(C)CC1.
What is the InChIKey of 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The InChIKey is ZODUITSYIRBHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N2O5/c1-6-10-20-29-44(30-21-11-7-2)34-42-55-46(52)32-23-17-15-19-25-39-50(40-26-37-49-47(53)48(5)35-36-48)38-24-18-14-16-22-31-45(51)54-41-33-43(27-12-8-3)28-13-9-4/h43-44H,6-42H2,1-5H3,(H,49,53).
What are the key properties of 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate has a molecular weight of 777.27 g/mol, XLogP of 12.92, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is sourced from PubChem (CID 167181016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).