pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

C45H86N2O5S — CID 164875597

IUPACpentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN1CCC1
InChIInChI=1S/C45H86N2O5S/c1-5-9-13-17-21-29-41(30-22-18-14-10-6-2)51-43(48)33-25-38-47(45(50)53-40-28-37-46-35-27-36-46)39-26-34-44(49)52-42(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h41-42H,5-40H2,1-4H3
InChIKeyAHDPXEIKXDBCMG-UHFFFAOYSA-N
MW767.26 g/mol
LogP13.06
Rot. Bonds38

About pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (PubChem CID 164875597) has the molecular formula C45H86N2O5S and a molecular weight of 767.26 g/mol. Its IUPAC name is pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

Molecular Properties

Compound Namepentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
PubChem CID164875597
Molecular FormulaC45H86N2O5S
Molecular Weight767.26 g/mol
Exact Mass766.63
IUPAC Namepentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN1CCC1
InChIInChI=1S/C45H86N2O5S/c1-5-9-13-17-21-29-41(30-22-18-14-10-6-2)51-43(48)33-25-38-47(45(50)53-40-28-37-46-35-27-36-46)39-26-34-44(49)52-42(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h41-42H,5-40H2,1-4H3
InChIKeyAHDPXEIKXDBCMG-UHFFFAOYSA-N
XLogP13.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.26
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 174235646
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
pentadecan-8-yl 4-[(1-ethylpiperidin-4-yl)sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875542
octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate
CID 170771321
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 175534509
pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875539
hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate
CID 170645868
ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 171659041
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate
CID 170077045

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The IUPAC name of pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (CID 164875597) is pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.
What is the SMILES notation for pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The canonical SMILES for pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN1CCC1.
What is the InChIKey of pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The InChIKey is AHDPXEIKXDBCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86N2O5S/c1-5-9-13-17-21-29-41(30-22-18-14-10-6-2)51-43(48)33-25-38-47(45(50)53-40-28-37-46-35-27-36-46)39-26-34-44(49)52-42(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h41-42H,5-40H2,1-4H3.
What are the key properties of pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate has a molecular weight of 767.26 g/mol, XLogP of 13.06, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is sourced from PubChem (CID 164875597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).