[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate

C31H54N4O6 — CID 54444491

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate
SMILESCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCCN)Oc2cc(C)on2)no1
InChIInChI=1S/C31H54N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-23-29(34-41-27)37-24-28(39-30-22-26(2)40-35-30)25-38-31(36)33-21-18-15-17-20-32/h22-23,28H,3-21,24-25,32H2,1-2H3,(H,33,36)
InChIKeyWQNPSKWOYYCEHG-UHFFFAOYSA-N
MW578.80 g/mol
LogP7.29
Rot. Bonds26

About [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate

[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate (PubChem CID 54444491) has the molecular formula C31H54N4O6 and a molecular weight of 578.80 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate
PubChem CID54444491
Molecular FormulaC31H54N4O6
Molecular Weight578.80 g/mol
Exact Mass578.40
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate
SMILESCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCCN)Oc2cc(C)on2)no1
InChIInChI=1S/C31H54N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-23-29(34-41-27)37-24-28(39-30-22-26(2)40-35-30)25-38-31(36)33-21-18-15-17-20-32/h22-23,28H,3-21,24-25,32H2,1-2H3,(H,33,36)
InChIKeyWQNPSKWOYYCEHG-UHFFFAOYSA-N
XLogP7.29
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate (CID 54444491) is [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate is CCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCCN)Oc2cc(C)on2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate?
The InChIKey is WQNPSKWOYYCEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-23-29(34-41-27)37-24-28(39-30-22-26(2)40-35-30)25-38-31(36)33-21-18-15-17-20-32/h22-23,28H,3-21,24-25,32H2,1-2H3,(H,33,36).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate?
[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate has a molecular weight of 578.80 g/mol, XLogP of 7.29, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-aminopentyl)carbamate is sourced from PubChem (CID 54444491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).