nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H92N2O6 — CID 126717583

IUPACnonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(O)C(C)=O
InChIInChI=1S/C47H92N2O6/c1-5-8-11-14-17-26-33-43-54-46(51)37-29-22-18-24-31-39-48(41-34-42-49(53)44(4)50)40-32-25-19-23-30-38-47(52)55-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h45,53H,5-43H2,1-4H3
InChIKeyIDOOBUUWVNVAOW-UHFFFAOYSA-N
MW781.26 g/mol
LogP13.30
Rot. Bonds43

About nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 126717583) has the molecular formula C47H92N2O6 and a molecular weight of 781.26 g/mol. Its IUPAC name is nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID126717583
Molecular FormulaC47H92N2O6
Molecular Weight781.26 g/mol
Exact Mass780.70
IUPAC Namenonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(O)C(C)=O
InChIInChI=1S/C47H92N2O6/c1-5-8-11-14-17-26-33-43-54-46(51)37-29-22-18-24-31-39-48(41-34-42-49(53)44(4)50)40-32-25-19-23-30-38-47(52)55-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h45,53H,5-43H2,1-4H3
InChIKeyIDOOBUUWVNVAOW-UHFFFAOYSA-N
XLogP13.30
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.26
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
CID 167418896
heptyl 8-[3-[acetyl(methyl)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
CID 167418943
octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate
CID 155720187
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 126717583) is nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(O)C(C)=O.
What is the InChIKey of nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is IDOOBUUWVNVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N2O6/c1-5-8-11-14-17-26-33-43-54-46(51)37-29-22-18-24-31-39-48(41-34-42-49(53)44(4)50)40-32-25-19-23-30-38-47(52)55-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h45,53H,5-43H2,1-4H3.
What are the key properties of nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 781.26 g/mol, XLogP of 13.30, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 126717583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).