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

C31H52BrN3O6 — CID 67930560

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

[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate (PubChem CID 67930560) has the molecular formula C31H52BrN3O6 and a molecular weight of 642.68 g/mol. Its IUPAC name is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
• PubChem CID: 67930560
• Molecular Formula: C31H52BrN3O6
• Molecular Weight: 642.68 g/mol
• Exact Mass: 641.30
• IUPAC Name: [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
• SMILES: CCCCCCCCCCCCCCCc1cc(OC[C@@H](COC(=O)NCCCCCBr)Oc2cc(C)on2)no1
• InChI: InChI=1S/C31H52BrN3O6/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,3-21,24-25H2,1-2H3,(H,33,36)/t28-/m0/s1
• InChIKey: MKPDNHOVAOODJZ-NDEPHWFRSA-N
• XLogP: 8.72
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate (CID 67930560) is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate.

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

The canonical SMILES for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate is CCCCCCCCCCCCCCCc1cc(OC[C@@H](COC(=O)NCCCCCBr)Oc2cc(C)on2)no1.

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

The InChIKey is MKPDNHOVAOODJZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H52BrN3O6/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,3-21,24-25H2,1-2H3,(H,33,36)/t28-/m0/s1.

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

[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate has a molecular weight of 642.68 g/mol, XLogP of 8.72, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate is sourced from PubChem (CID 67930560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).