pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

C46H87IN2O5S — CID 174235646

IUPACpentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCC1CCCN(CI)C1
InChIInChI=1S/C46H87IN2O5S/c1-5-9-13-17-21-29-42(30-22-18-14-10-6-2)53-44(50)33-26-36-49(46(52)55-39-41-28-25-35-48(38-41)40-47)37-27-34-45(51)54-43(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h41-43H,5-40H2,1-4H3
InChIKeyOTARHCHIEUSIFV-UHFFFAOYSA-N
MW907.18 g/mol
LogP14.07
Rot. Bonds37

About pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (PubChem CID 174235646) has the molecular formula C46H87IN2O5S and a molecular weight of 907.18 g/mol. Its IUPAC name is pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

Molecular Properties

Compound Namepentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
PubChem CID174235646
Molecular FormulaC46H87IN2O5S
Molecular Weight907.18 g/mol
Exact Mass906.54
IUPAC Namepentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCC1CCCN(CI)C1
InChIInChI=1S/C46H87IN2O5S/c1-5-9-13-17-21-29-42(30-22-18-14-10-6-2)53-44(50)33-26-36-49(46(52)55-39-41-28-25-35-48(38-41)40-47)37-27-34-45(51)54-43(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h41-43H,5-40H2,1-4H3
InChIKeyOTARHCHIEUSIFV-UHFFFAOYSA-N
XLogP14.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.18
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
pentadecan-8-yl 4-[(1-ethylpiperidin-4-yl)sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875542
pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875539
heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 175534509
3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875712
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
icosan-8-yl dodecanoate
CID 175390267
icosan-10-yl decanoate
CID 152733830
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The IUPAC name of pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (CID 174235646) is pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.
What is the SMILES notation for pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The canonical SMILES for pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCC1CCCN(CI)C1.
What is the InChIKey of pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The InChIKey is OTARHCHIEUSIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87IN2O5S/c1-5-9-13-17-21-29-42(30-22-18-14-10-6-2)53-44(50)33-26-36-49(46(52)55-39-41-28-25-35-48(38-41)40-47)37-27-34-45(51)54-43(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h41-43H,5-40H2,1-4H3.
What are the key properties of pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate has a molecular weight of 907.18 g/mol, XLogP of 14.07, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is sourced from PubChem (CID 174235646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).