pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate

C40H78N2O5S — CID 142388207

IUPACpentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCNCC
InChIInChI=1S/C40H78N2O5S/c1-6-11-15-19-23-28-36(29-24-20-16-12-7-2)46-38(43)34-42(40(45)48-33-27-32-41-10-5)35-39(44)47-37(30-25-21-17-13-8-3)31-26-22-18-14-9-4/h36-37,41H,6-35H2,1-5H3
InChIKeyHOXDLUXSHSLIGY-UHFFFAOYSA-N
MW699.14 g/mol
LogP11.41
Rot. Bonds35

About pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate

pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate (PubChem CID 142388207) has the molecular formula C40H78N2O5S and a molecular weight of 699.14 g/mol. Its IUPAC name is pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate.

Molecular Properties

Compound Namepentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
PubChem CID142388207
Molecular FormulaC40H78N2O5S
Molecular Weight699.14 g/mol
Exact Mass698.56
IUPAC Namepentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCNCC
InChIInChI=1S/C40H78N2O5S/c1-6-11-15-19-23-28-36(29-24-20-16-12-7-2)46-38(43)34-42(40(45)48-33-27-32-41-10-5)35-39(44)47-37(30-25-21-17-13-8-3)31-26-22-18-14-9-4/h36-37,41H,6-35H2,1-5H3
InChIKeyHOXDLUXSHSLIGY-UHFFFAOYSA-N
XLogP11.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.14
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate 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

methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
CID 135134931
tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate
CID 118333975
[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
CID 170077175
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 170298047
hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate
CID 170645868
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
The IUPAC name of pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate (CID 142388207) is pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate.
What is the SMILES notation for pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
The canonical SMILES for pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate is CCCCCCCC(CCCCCCC)OC(=O)CN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCNCC.
What is the InChIKey of pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
The InChIKey is HOXDLUXSHSLIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O5S/c1-6-11-15-19-23-28-36(29-24-20-16-12-7-2)46-38(43)34-42(40(45)48-33-27-32-41-10-5)35-39(44)47-37(30-25-21-17-13-8-3)31-26-22-18-14-9-4/h36-37,41H,6-35H2,1-5H3.
What are the key properties of pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate has a molecular weight of 699.14 g/mol, XLogP of 11.41, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate is sourced from PubChem (CID 142388207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).