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

C31H56BrN3O6 — CID 19986104

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

[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate (PubChem CID 19986104) has the molecular formula C31H56BrN3O6 and a molecular weight of 646.71 g/mol. Its IUPAC name is [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate.

Molecular Properties

• Compound Name: [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
• PubChem CID: 19986104
• Molecular Formula: C31H56BrN3O6
• Molecular Weight: 646.71 g/mol
• Exact Mass: 645.34
• IUPAC Name: [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
• SMILES: CCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCCBr)Oc1cc(C)on1
• InChI: InChI=1S/C31H56BrN3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-30(36)38-25-28(40-29-24-27(2)41-35-29)26-39-31(37)34-23-20-17-18-21-32/h24,28H,3-23,25-26H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: FGODRPDKNRJSRR-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 111.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?

The IUPAC name of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate (CID 19986104) is [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate.

What is the SMILES notation for [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?

The canonical SMILES for [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate is CCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCCBr)Oc1cc(C)on1.

What is the InChIKey of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?

The InChIKey is FGODRPDKNRJSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56BrN3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-30(36)38-25-28(40-29-24-27(2)41-35-29)26-39-31(37)34-23-20-17-18-21-32/h24,28H,3-23,25-26H2,1-2H3,(H,33,36)(H,34,37).

What are the key properties of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?

[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate has a molecular weight of 646.71 g/mol, XLogP of 8.62, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate is sourced from PubChem (CID 19986104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).