[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate

C62H124N4O5 — CID 22082421

IUPAC[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(CC)(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H124N4O5/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-63-59(67)66-62(8-4,57-70-60(68)64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58-71-61(69)65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-58H2,1-4H3,(H,64,68)(H,65,69)(H2,63,66,67)
InChIKeyQXMVTHZRAGKHNY-UHFFFAOYSA-N
MW1005.70 g/mol
LogP19.67
Rot. Bonds57

About [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate

[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate (PubChem CID 22082421) has the molecular formula C62H124N4O5 and a molecular weight of 1005.70 g/mol. Its IUPAC name is [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate
PubChem CID22082421
Molecular FormulaC62H124N4O5
Molecular Weight1005.70 g/mol
Exact Mass1004.96
IUPAC Name[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(CC)(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H124N4O5/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-63-59(67)66-62(8-4,57-70-60(68)64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58-71-61(69)65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-58H2,1-4H3,(H,64,68)(H,65,69)(H2,63,66,67)
InChIKeyQXMVTHZRAGKHNY-UHFFFAOYSA-N
XLogP19.67
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.70
LogP ≤ 519.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate with MolForge

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Related Compounds

1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
1-tert-butyl-3-hexylurea
CID 115571487
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2,2,3,3,4,4,4-heptafluorobutyl N-nonylcarbamate
CID 88898193
[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
CID 156510660
amino N-pentylcarbamate
CID 87397923
azane;octyl N-octylcarbamate
CID 175531380
chloromethyl N-decylcarbamate
CID 177224854

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate?
The IUPAC name of [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate (CID 22082421) is [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate.
What is the SMILES notation for [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate?
The canonical SMILES for [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)NC(CC)(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate?
The InChIKey is QXMVTHZRAGKHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H124N4O5/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-63-59(67)66-62(8-4,57-70-60(68)64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58-71-61(69)65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-58H2,1-4H3,(H,64,68)(H,65,69)(H2,63,66,67).
What are the key properties of [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate?
[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate has a molecular weight of 1005.70 g/mol, XLogP of 19.67, 57 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate is sourced from PubChem (CID 22082421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).