9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate

C52H101N3O5S — CID 156710179

IUPAC9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCc1ccon1.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C34H63N3O4S.C18H38O/c1-3-5-6-7-11-16-22-33(4-2)41-34(39)23-17-12-10-14-19-27-37(26-18-13-8-9-15-20-29-38)28-21-25-35-42-31-32-24-30-40-36-32;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h24,29-30,33,35H,3-23,25-28,31H2,1-2H3;18H,4-17H2,1-3H3
InChIKeyIXCSVJQCWQQMQG-UHFFFAOYSA-N
MW880.46 g/mol
LogP15.56
Rot. Bonds47

About 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate

9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate (PubChem CID 156710179) has the molecular formula C52H101N3O5S and a molecular weight of 880.46 g/mol. Its IUPAC name is 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
PubChem CID156710179
Molecular FormulaC52H101N3O5S
Molecular Weight880.46 g/mol
Exact Mass879.75
IUPAC Name9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCc1ccon1.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C34H63N3O4S.C18H38O/c1-3-5-6-7-11-16-22-33(4-2)41-34(39)23-17-12-10-14-19-27-37(26-18-13-8-9-15-20-29-38)28-21-25-35-42-31-32-24-30-40-36-32;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h24,29-30,33,35H,3-23,25-28,31H2,1-2H3;18H,4-17H2,1-3H3
InChIKeyIXCSVJQCWQQMQG-UHFFFAOYSA-N
XLogP15.56
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.46
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 167181153
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710173
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
octan-3-yl 18-oxooctadecanoate
CID 54280507
9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 171539023
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
CID 168924434
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478

Frequently Asked Questions

What is the IUPAC name of 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate (CID 156710179) is 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCc1ccon1.CCCCCCCCC(CCCCCCCC)OC.
What is the InChIKey of 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is IXCSVJQCWQQMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O4S.C18H38O/c1-3-5-6-7-11-16-22-33(4-2)41-34(39)23-17-12-10-14-19-27-37(26-18-13-8-9-15-20-29-38)28-21-25-35-42-31-32-24-30-40-36-32;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h24,29-30,33,35H,3-23,25-28,31H2,1-2H3;18H,4-17H2,1-3H3.
What are the key properties of 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 880.46 g/mol, XLogP of 15.56, 47 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 156710179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).