[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate

C31H57N3O6 — CID 173361350

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCC)Oc1cc(C)on1
InChIInChI=1S/C31H57N3O6/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-23-33-31(36)38-26-28(39-29-24-27(3)40-34-29)25-37-30(35)32-22-20-7-5-2/h24,28H,4-23,25-26H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyCLOKDJCLIXYGIE-UHFFFAOYSA-N
MW567.81 g/mol
LogP8.24
Rot. Bonds26

About [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate

[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate (PubChem CID 173361350) has the molecular formula C31H57N3O6 and a molecular weight of 567.81 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate
PubChem CID173361350
Molecular FormulaC31H57N3O6
Molecular Weight567.81 g/mol
Exact Mass567.42
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCC)Oc1cc(C)on1
InChIInChI=1S/C31H57N3O6/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-23-33-31(36)38-26-28(39-29-24-27(3)40-34-29)25-37-30(35)32-22-20-7-5-2/h24,28H,4-23,25-26H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyCLOKDJCLIXYGIE-UHFFFAOYSA-N
XLogP8.24
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate (CID 173361350) is [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCC)Oc1cc(C)on1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate?
The InChIKey is CLOKDJCLIXYGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N3O6/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-23-33-31(36)38-26-28(39-29-24-27(3)40-34-29)25-37-30(35)32-22-20-7-5-2/h24,28H,4-23,25-26H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate?
[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate has a molecular weight of 567.81 g/mol, XLogP of 8.24, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-(pentylcarbamoyloxy)propyl] N-heptadecylcarbamate is sourced from PubChem (CID 173361350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).