pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

C48H90N2O5S — CID 164875539

IUPACpentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SC1CCN(CC2CC2)CC1
InChIInChI=1S/C48H90N2O5S/c1-5-9-13-17-21-27-43(28-22-18-14-10-6-2)54-46(51)31-25-37-50(48(53)56-45-35-39-49(40-36-45)41-42-33-34-42)38-26-32-47(52)55-44(29-23-19-15-11-7-3)30-24-20-16-12-8-4/h42-45H,5-41H2,1-4H3
InChIKeyBWHCLYLOBOKEAD-UHFFFAOYSA-N
MW807.32 g/mol
LogP13.84
Rot. Bonds37

About pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (PubChem CID 164875539) has the molecular formula C48H90N2O5S and a molecular weight of 807.32 g/mol. Its IUPAC name is pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

Molecular Properties

Compound Namepentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
PubChem CID164875539
Molecular FormulaC48H90N2O5S
Molecular Weight807.32 g/mol
Exact Mass806.66
IUPAC Namepentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SC1CCN(CC2CC2)CC1
InChIInChI=1S/C48H90N2O5S/c1-5-9-13-17-21-27-43(28-22-18-14-10-6-2)54-46(51)31-25-37-50(48(53)56-45-35-39-49(40-36-45)41-42-33-34-42)38-26-32-47(52)55-44(29-23-19-15-11-7-3)30-24-20-16-12-8-4/h42-45H,5-41H2,1-4H3
InChIKeyBWHCLYLOBOKEAD-UHFFFAOYSA-N
XLogP13.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.32
LogP ≤ 513.84
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'}

Analyze pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate with MolForge

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Related Compounds

pentadecan-8-yl 4-[(1-ethylpiperidin-4-yl)sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875542
dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate
CID 167167924
pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 174235646
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
CID 174256020
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
CID 171562654
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The IUPAC name of pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (CID 164875539) is pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.
What is the SMILES notation for pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The canonical SMILES for pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SC1CCN(CC2CC2)CC1.
What is the InChIKey of pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The InChIKey is BWHCLYLOBOKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N2O5S/c1-5-9-13-17-21-27-43(28-22-18-14-10-6-2)54-46(51)31-25-37-50(48(53)56-45-35-39-49(40-36-45)41-42-33-34-42)38-26-32-47(52)55-44(29-23-19-15-11-7-3)30-24-20-16-12-8-4/h42-45H,5-41H2,1-4H3.
What are the key properties of pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate has a molecular weight of 807.32 g/mol, XLogP of 13.84, 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-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is sourced from PubChem (CID 164875539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).