3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate

C47H91N5O5 — CID 167180906

IUPAC3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1noc(N)n1
InChIInChI=1S/C47H91N5O5/c1-5-9-13-17-23-32-43(33-24-18-14-10-6-2)56-45(54)35-26-20-16-22-28-39-52(40-29-37-49-47-50-46(48)57-51-47)38-27-21-15-19-25-34-44(53)55-41-36-42(30-11-7-3)31-12-8-4/h42-43H,5-41H2,1-4H3,(H3,48,49,50,51)
InChIKeyIWOVVKGBWSQIGH-UHFFFAOYSA-N
MW806.27 g/mol
LogP13.00
Rot. Bonds43

About 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate

3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate (PubChem CID 167180906) has the molecular formula C47H91N5O5 and a molecular weight of 806.27 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
PubChem CID167180906
Molecular FormulaC47H91N5O5
Molecular Weight806.27 g/mol
Exact Mass805.70
IUPAC Name3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1noc(N)n1
InChIInChI=1S/C47H91N5O5/c1-5-9-13-17-23-32-43(33-24-18-14-10-6-2)56-45(54)35-26-20-16-22-28-39-52(40-29-37-49-47-50-46(48)57-51-47)38-27-21-15-19-25-34-44(53)55-41-36-42(30-11-7-3)31-12-8-4/h42-43H,5-41H2,1-4H3,(H3,48,49,50,51)
InChIKeyIWOVVKGBWSQIGH-UHFFFAOYSA-N
XLogP13.00
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.27
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
CID 167180902
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-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate
CID 170694681
3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180850
3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181023
nonyl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376725
3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
CID 175996987
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126697625

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate (CID 167180906) is 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1noc(N)n1.
What is the InChIKey of 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?
The InChIKey is IWOVVKGBWSQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N5O5/c1-5-9-13-17-23-32-43(33-24-18-14-10-6-2)56-45(54)35-26-20-16-22-28-39-52(40-29-37-49-47-50-46(48)57-51-47)38-27-21-15-19-25-34-44(53)55-41-36-42(30-11-7-3)31-12-8-4/h42-43H,5-41H2,1-4H3,(H3,48,49,50,51).
What are the key properties of 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?
3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate has a molecular weight of 806.27 g/mol, XLogP of 13.00, 43 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 167180906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).