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

C34H60N4O6S — CID 173361407

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

[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate (PubChem CID 173361407) has the molecular formula C34H60N4O6S and a molecular weight of 652.94 g/mol. Its IUPAC name is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate
• PubChem CID: 173361407
• Molecular Formula: C34H60N4O6S
• Molecular Weight: 652.94 g/mol
• Exact Mass: 652.42
• IUPAC Name: [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCN1C=CSC1)Oc1cc(C)on1
• InChI: InChI=1S/C34H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38/h24-26,31H,3-23,27-29H2,1-2H3,(H,35,39)(H,36,40)/t31-/m0/s1
• InChIKey: PZJDLEKOWOQIDC-HKBQPEDESA-N
• XLogP: 8.70
• TPSA: 115.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.94
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate?

The IUPAC name of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate (CID 173361407) is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate.

What is the SMILES notation for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate?

The canonical SMILES for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCN1C=CSC1)Oc1cc(C)on1.

What is the InChIKey of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate?

The InChIKey is PZJDLEKOWOQIDC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38/h24-26,31H,3-23,27-29H2,1-2H3,(H,35,39)(H,36,40)/t31-/m0/s1.

What are the key properties of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate?

[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate has a molecular weight of 652.94 g/mol, XLogP of 8.70, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate is sourced from PubChem (CID 173361407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).