[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate

C38H58N4O5 — CID 21463392

IUPAC[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)NCc2ccccn2)N1C(=O)c1ccccc1
InChIInChI=1S/C38H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-40-37(44)46-30-34-28-35(42(34)36(43)32-23-18-17-19-24-32)31-47-38(45)41-29-33-25-20-22-26-39-33/h17-20,22-26,34-35H,2-16,21,27-31H2,1H3,(H,40,44)(H,41,45)
InChIKeyZQBQSQTVJTYCIQ-UHFFFAOYSA-N
MW650.91 g/mol
LogP8.58
Rot. Bonds24

About [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate

[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate (PubChem CID 21463392) has the molecular formula C38H58N4O5 and a molecular weight of 650.91 g/mol. Its IUPAC name is [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
PubChem CID21463392
Molecular FormulaC38H58N4O5
Molecular Weight650.91 g/mol
Exact Mass650.44
IUPAC Name[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)NCc2ccccn2)N1C(=O)c1ccccc1
InChIInChI=1S/C38H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-40-37(44)46-30-34-28-35(42(34)36(43)32-23-18-17-19-24-32)31-47-38(45)41-29-33-25-20-22-26-39-33/h17-20,22-26,34-35H,2-16,21,27-31H2,1H3,(H,40,44)(H,41,45)
InChIKeyZQBQSQTVJTYCIQ-UHFFFAOYSA-N
XLogP8.58
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate (CID 21463392) is [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)NCc2ccccn2)N1C(=O)c1ccccc1.
What is the InChIKey of [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate?
The InChIKey is ZQBQSQTVJTYCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-40-37(44)46-30-34-28-35(42(34)36(43)32-23-18-17-19-24-32)31-47-38(45)41-29-33-25-20-22-26-39-33/h17-20,22-26,34-35H,2-16,21,27-31H2,1H3,(H,40,44)(H,41,45).
What are the key properties of [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate?
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate has a molecular weight of 650.91 g/mol, XLogP of 8.58, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 21463392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).