heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate

C40H78N2O3S — CID 156710173

IUPACheptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCC1CC1
InChIInChI=1S/C40H78N2O3S/c1-3-5-7-9-14-20-27-39(28-21-15-10-8-6-4-2)45-40(44)29-22-16-13-18-24-34-42(33-23-17-11-12-19-25-36-43)35-26-32-41-46-37-38-30-31-38/h36,38-39,41H,3-35,37H2,1-2H3
InChIKeyCYUKXCXZXWVEAN-UHFFFAOYSA-N
MW667.14 g/mol
LogP11.62
Rot. Bonds38

About heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate

heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate (PubChem CID 156710173) has the molecular formula C40H78N2O3S and a molecular weight of 667.14 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
PubChem CID156710173
Molecular FormulaC40H78N2O3S
Molecular Weight667.14 g/mol
Exact Mass666.57
IUPAC Nameheptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCC1CC1
InChIInChI=1S/C40H78N2O3S/c1-3-5-7-9-14-20-27-39(28-21-15-10-8-6-4-2)45-40(44)29-22-16-13-18-24-34-42(33-23-17-11-12-19-25-36-43)35-26-32-41-46-37-38-30-31-38/h36,38-39,41H,3-35,37H2,1-2H3
InChIKeyCYUKXCXZXWVEAN-UHFFFAOYSA-N
XLogP11.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.14
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
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
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
9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710179
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 170754828
hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278414

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate (CID 156710173) is heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCC1CC1.
What is the InChIKey of heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is CYUKXCXZXWVEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O3S/c1-3-5-7-9-14-20-27-39(28-21-15-10-8-6-4-2)45-40(44)29-22-16-13-18-24-34-42(33-23-17-11-12-19-25-36-43)35-26-32-41-46-37-38-30-31-38/h36,38-39,41H,3-35,37H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 667.14 g/mol, XLogP of 11.62, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 156710173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).