propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate

C40H76N2O5S — CID 168838021

IUPACpropyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
SMILESCCCOC(=O)C/C=C\CCCCCCCCCCN(CCCCCCCCCCCCCC(=O)OCCC)C(=O)CSCCN(C)C
InChIInChI=1S/C40H76N2O5S/c1-5-34-46-39(44)29-25-21-17-13-9-7-11-15-19-23-27-31-42(38(43)37-48-36-33-41(3)4)32-28-24-20-16-12-8-10-14-18-22-26-30-40(45)47-35-6-2/h21,25H,5-20,22-24,26-37H2,1-4H3/b25-21-
InChIKeySLWPHKSVAYYVTQ-DAFNUICNSA-N
MW697.12 g/mol
LogP10.15
Rot. Bonds36

About propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate

propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate (PubChem CID 168838021) has the molecular formula C40H76N2O5S and a molecular weight of 697.12 g/mol. Its IUPAC name is propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate.

Molecular Properties

Compound Namepropyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
PubChem CID168838021
Molecular FormulaC40H76N2O5S
Molecular Weight697.12 g/mol
Exact Mass696.55
IUPAC Namepropyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
SMILESCCCOC(=O)C/C=C\CCCCCCCCCCN(CCCCCCCCCCCCCC(=O)OCCC)C(=O)CSCCN(C)C
InChIInChI=1S/C40H76N2O5S/c1-5-34-46-39(44)29-25-21-17-13-9-7-11-15-19-23-27-31-42(38(43)37-48-36-33-41(3)4)32-28-24-20-16-12-8-10-14-18-22-26-30-40(45)47-35-6-2/h21,25H,5-20,22-24,26-37H2,1-4H3/b25-21-
InChIKeySLWPHKSVAYYVTQ-DAFNUICNSA-N
XLogP10.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123418607
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
CID 146652353
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
CID 169015752
2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123323673
propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222

Frequently Asked Questions

What is the IUPAC name of propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate?
The IUPAC name of propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate (CID 168838021) is propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate.
What is the SMILES notation for propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate?
The canonical SMILES for propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate is CCCOC(=O)C/C=C\CCCCCCCCCCN(CCCCCCCCCCCCCC(=O)OCCC)C(=O)CSCCN(C)C.
What is the InChIKey of propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate?
The InChIKey is SLWPHKSVAYYVTQ-DAFNUICNSA-N. The full InChI is InChI=1S/C40H76N2O5S/c1-5-34-46-39(44)29-25-21-17-13-9-7-11-15-19-23-27-31-42(38(43)37-48-36-33-41(3)4)32-28-24-20-16-12-8-10-14-18-22-26-30-40(45)47-35-6-2/h21,25H,5-20,22-24,26-37H2,1-4H3/b25-21-.
What are the key properties of propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate?
propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate has a molecular weight of 697.12 g/mol, XLogP of 10.15, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate is sourced from PubChem (CID 168838021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).