dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate

C58H104N2O14 — CID 172539191

IUPACdioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate
SMILESCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(CC(=O)OCCCCCCCC)CC(=O)OCCCCCCCC)C(=O)OCCN1CCCCC1
InChIInChI=1S/C58H104N2O14/c1-5-9-13-17-21-28-37-68-52(61)44-50(45-53(62)69-38-29-22-18-14-10-6-2)48-56(65)72-42-35-60(58(67)74-41-34-59-32-26-25-27-33-59)36-43-73-57(66)49-51(46-54(63)70-39-30-23-19-15-11-7-3)47-55(64)71-40-31-24-20-16-12-8-4/h50-51H,5-49H2,1-4H3
InChIKeyFKFDWPIFUWXZMO-UHFFFAOYSA-N
MW1053.47 g/mol
LogP12.19
Rot. Bonds49

About dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate

dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate (PubChem CID 172539191) has the molecular formula C58H104N2O14 and a molecular weight of 1053.47 g/mol. Its IUPAC name is dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate.

Molecular Properties

Compound Namedioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate
PubChem CID172539191
Molecular FormulaC58H104N2O14
Molecular Weight1053.47 g/mol
Exact Mass1052.75
IUPAC Namedioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate
SMILESCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(CC(=O)OCCCCCCCC)CC(=O)OCCCCCCCC)C(=O)OCCN1CCCCC1
InChIInChI=1S/C58H104N2O14/c1-5-9-13-17-21-28-37-68-52(61)44-50(45-53(62)69-38-29-22-18-14-10-6-2)48-56(65)72-42-35-60(58(67)74-41-34-59-32-26-25-27-33-59)36-43-73-57(66)49-51(46-54(63)70-39-30-23-19-15-11-7-3)47-55(64)71-40-31-24-20-16-12-8-4/h50-51H,5-49H2,1-4H3
InChIKeyFKFDWPIFUWXZMO-UHFFFAOYSA-N
XLogP12.19
TPSA190.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.47
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ylethyl heptadecanoate
CID 118631056
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-piperidin-1-ylethyl hexanoate
CID 59204070
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-propylcarbamate
CID 10094826
4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 176670595

Frequently Asked Questions

What is the IUPAC name of dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate?
The IUPAC name of dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate (CID 172539191) is dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate.
What is the SMILES notation for dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate?
The canonical SMILES for dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate is CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(CC(=O)OCCCCCCCC)CC(=O)OCCCCCCCC)C(=O)OCCN1CCCCC1.
What is the InChIKey of dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate?
The InChIKey is FKFDWPIFUWXZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H104N2O14/c1-5-9-13-17-21-28-37-68-52(61)44-50(45-53(62)69-38-29-22-18-14-10-6-2)48-56(65)72-42-35-60(58(67)74-41-34-59-32-26-25-27-33-59)36-43-73-57(66)49-51(46-54(63)70-39-30-23-19-15-11-7-3)47-55(64)71-40-31-24-20-16-12-8-4/h50-51H,5-49H2,1-4H3.
What are the key properties of dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate?
dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate has a molecular weight of 1053.47 g/mol, XLogP of 12.19, 49 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3-[2-[2-[2-[5-octoxy-3-(2-octoxy-2-oxoethyl)-5-oxopentanoyl]oxyethyl-(2-piperidin-1-ylethoxycarbonyl)amino]ethoxy]-2-oxoethyl]pentanedioate is sourced from PubChem (CID 172539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).