tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate

C36H62N4O8 — CID 19986082

About tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate

tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate (PubChem CID 19986082) has the molecular formula C36H62N4O8 and a molecular weight of 678.91 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate
• PubChem CID: 19986082
• Molecular Formula: C36H62N4O8
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.46
• IUPAC Name: tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate
• SMILES: CCCCCCCCCCCCCCCc1cc(OCCC(OC(=O)NCCCCCNC(=O)OC(C)(C)C)Oc2cc(C)on2)no1
• InChI: InChI=1S/C36H62N4O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-28-31(39-48-30)43-26-23-33(44-32-27-29(2)47-40-32)45-34(41)37-24-20-18-21-25-38-35(42)46-36(3,4)5/h27-28,33H,6-26H2,1-5H3,(H,37,41)(H,38,42)
• InChIKey: GWLLGSIQSONTRD-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate (CID 19986082) is tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate is CCCCCCCCCCCCCCCc1cc(OCCC(OC(=O)NCCCCCNC(=O)OC(C)(C)C)Oc2cc(C)on2)no1.

What is the InChIKey of tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate?

The InChIKey is GWLLGSIQSONTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-28-31(39-48-30)43-26-23-33(44-32-27-29(2)47-40-32)45-34(41)37-24-20-18-21-25-38-35(42)46-36(3,4)5/h27-28,33H,6-26H2,1-5H3,(H,37,41)(H,38,42).

What are the key properties of tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate?

tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate has a molecular weight of 678.91 g/mol, XLogP of 9.20, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[1-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate is sourced from PubChem (CID 19986082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).