dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate

C40H79N3O4S2 — CID 171467661

IUPACdodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCN1CCNCC1)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C40H79N3O4S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-36-47-40(45)26-30-42(33-37-48-49-38-34-43-31-27-41-28-32-43)29-25-39(44)46-35-23-21-19-17-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3
InChIKeyQZVUWZHBWDUFHU-UHFFFAOYSA-N
MW730.22 g/mol
LogP10.06
Rot. Bonds37

About dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate

dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate (PubChem CID 171467661) has the molecular formula C40H79N3O4S2 and a molecular weight of 730.22 g/mol. Its IUPAC name is dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
PubChem CID171467661
Molecular FormulaC40H79N3O4S2
Molecular Weight730.22 g/mol
Exact Mass729.55
IUPAC Namedodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCN1CCNCC1)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C40H79N3O4S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-36-47-40(45)26-30-42(33-37-48-49-38-34-43-31-27-41-28-32-43)29-25-39(44)46-35-23-21-19-17-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3
InChIKeyQZVUWZHBWDUFHU-UHFFFAOYSA-N
XLogP10.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.22
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate with MolForge

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Related Compounds

dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
butyl 9-piperazin-1-ylnonanoate
CID 155795088
tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 171492329
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
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
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
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
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
2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate
CID 176807946

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate?
The IUPAC name of dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate (CID 171467661) is dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate.
What is the SMILES notation for dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate?
The canonical SMILES for dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate is CCCCCCCCCCCCCCOC(=O)CCN(CCSSCCN1CCNCC1)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate?
The InChIKey is QZVUWZHBWDUFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O4S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-36-47-40(45)26-30-42(33-37-48-49-38-34-43-31-27-41-28-32-43)29-25-39(44)46-35-23-21-19-17-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3.
What are the key properties of dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate?
dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate has a molecular weight of 730.22 g/mol, XLogP of 10.06, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate is sourced from PubChem (CID 171467661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).