tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate

C39H78N2O4S2 — CID 171492329

IUPACtetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCNC)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-44-38(42)28-31-41(33-37-47-46-36-30-40-3)32-29-39(43)45-35-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-37H2,1-3H3
InChIKeyGPFAXSPRRRRGIK-UHFFFAOYSA-N
MW703.20 g/mol
LogP11.16
Rot. Bonds39

About tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate

tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate (PubChem CID 171492329) has the molecular formula C39H78N2O4S2 and a molecular weight of 703.20 g/mol. Its IUPAC name is tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate.

Molecular Properties

Compound Nametetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
PubChem CID171492329
Molecular FormulaC39H78N2O4S2
Molecular Weight703.20 g/mol
Exact Mass702.54
IUPAC Nametetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCNC)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-44-38(42)28-31-41(33-37-47-46-36-30-40-3)32-29-39(43)45-35-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-37H2,1-3H3
InChIKeyGPFAXSPRRRRGIK-UHFFFAOYSA-N
XLogP11.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.20
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate
CID 171467725
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
CID 171467661
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate
CID 163985834
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207758

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The IUPAC name of tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate (CID 171492329) is tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate.
What is the SMILES notation for tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The canonical SMILES for tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate is CCCCCCCCCCCCCCOC(=O)CCN(CCSSCCNC)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The InChIKey is GPFAXSPRRRRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-44-38(42)28-31-41(33-37-47-46-36-30-40-3)32-29-39(43)45-35-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-37H2,1-3H3.
What are the key properties of tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate has a molecular weight of 703.20 g/mol, XLogP of 11.16, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate is sourced from PubChem (CID 171492329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).