1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate

C56H106N2O10 — CID 172607781

IUPAC1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCC(=O)OCC(C)(COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCN(CC)CC
InChIInChI=1S/C56H106N2O10/c1-8-14-18-22-26-30-36-49(37-31-27-23-19-15-9-2)67-53(61)42-34-40-51(59)64-46-56(7,48-66-55(63)57-44-45-58(12-5)13-6)47-65-52(60)41-35-43-54(62)68-50(38-32-28-24-20-16-10-3)39-33-29-25-21-17-11-4/h49-50H,8-48H2,1-7H3,(H,57,63)
InChIKeyTYAACJVRMVWGBV-UHFFFAOYSA-N
MW967.47 g/mol
LogP14.31
Rot. Bonds49

About 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate

1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate (PubChem CID 172607781) has the molecular formula C56H106N2O10 and a molecular weight of 967.47 g/mol. Its IUPAC name is 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate.

Molecular Properties

Compound Name1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate
PubChem CID172607781
Molecular FormulaC56H106N2O10
Molecular Weight967.47 g/mol
Exact Mass966.78
IUPAC Name1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCC(=O)OCC(C)(COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCN(CC)CC
InChIInChI=1S/C56H106N2O10/c1-8-14-18-22-26-30-36-49(37-31-27-23-19-15-9-2)67-53(61)42-34-40-51(59)64-46-56(7,48-66-55(63)57-44-45-58(12-5)13-6)47-65-52(60)41-35-43-54(62)68-50(38-32-28-24-20-16-10-3)39-33-29-25-21-17-11-4/h49-50H,8-48H2,1-7H3,(H,57,63)
InChIKeyTYAACJVRMVWGBV-UHFFFAOYSA-N
XLogP14.31
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds49
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.47
LogP ≤ 514.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate
CID 172607768
propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
CID 166582147
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate?
The IUPAC name of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate (CID 172607781) is 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate.
What is the SMILES notation for 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate?
The canonical SMILES for 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCC(=O)OCC(C)(COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCN(CC)CC.
What is the InChIKey of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate?
The InChIKey is TYAACJVRMVWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H106N2O10/c1-8-14-18-22-26-30-36-49(37-31-27-23-19-15-9-2)67-53(61)42-34-40-51(59)64-46-56(7,48-66-55(63)57-44-45-58(12-5)13-6)47-65-52(60)41-35-43-54(62)68-50(38-32-28-24-20-16-10-3)39-33-29-25-21-17-11-4/h49-50H,8-48H2,1-7H3,(H,57,63).
What are the key properties of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate?
1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate has a molecular weight of 967.47 g/mol, XLogP of 14.31, 49 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate is sourced from PubChem (CID 172607781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).