[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H94N2O4 — CID 162786347

IUPAC[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)O[C@@H](CC)CCCCCCCC
InChIInChI=1S/C47H94N2O4/c1-5-9-12-15-20-27-35-44(8-4)52-46(50)38-30-23-18-25-32-41-49(43-34-40-48)42-33-26-19-24-31-39-47(51)53-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h44-45H,5-43,48H2,1-4H3/t44-/m0/s1
InChIKeyJWLVNDCSMLSMHB-SJARJILFSA-N
MW751.28 g/mol
LogP13.80
Rot. Bonds43

About [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 162786347) has the molecular formula C47H94N2O4 and a molecular weight of 751.28 g/mol. Its IUPAC name is [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID162786347
Molecular FormulaC47H94N2O4
Molecular Weight751.28 g/mol
Exact Mass750.72
IUPAC Name[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)O[C@@H](CC)CCCCCCCC
InChIInChI=1S/C47H94N2O4/c1-5-9-12-15-20-27-35-44(8-4)52-46(50)38-30-23-18-25-32-41-49(43-34-40-48)42-33-26-19-24-31-39-47(51)53-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h44-45H,5-43,48H2,1-4H3/t44-/m0/s1
InChIKeyJWLVNDCSMLSMHB-SJARJILFSA-N
XLogP13.80
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
CID 146447905
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362

Frequently Asked Questions

What is the IUPAC name of [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 162786347) is [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)O[C@@H](CC)CCCCCCCC.
What is the InChIKey of [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is JWLVNDCSMLSMHB-SJARJILFSA-N. The full InChI is InChI=1S/C47H94N2O4/c1-5-9-12-15-20-27-35-44(8-4)52-46(50)38-30-23-18-25-32-41-49(43-34-40-48)42-33-26-19-24-31-39-47(51)53-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h44-45H,5-43,48H2,1-4H3/t44-/m0/s1.
What are the key properties of [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 751.28 g/mol, XLogP of 13.80, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 162786347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).