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

C36H62N4O8 — CID 67930665

IUPACtert-butyl N-[5-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate
SMILESCCCCCCCCCCCCCCCc1cc(OC(CCOC(=O)NCCCCCNC(=O)OC(C)(C)C)Oc2cc(C)on2)no1
InChIInChI=1S/C36H62N4O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-28-32(40-48-30)45-33(44-31-27-29(2)47-39-31)23-26-43-34(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)
InChIKeyLAOJFNBJBYILLO-UHFFFAOYSA-N
MW678.91 g/mol
LogP9.20
Rot. Bonds27

About tert-butyl N-[5-[[3-[(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-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate (PubChem CID 67930665) has the molecular formula C36H62N4O8 and a molecular weight of 678.91 g/mol. Its IUPAC name is tert-butyl N-[5-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate
PubChem CID67930665
Molecular FormulaC36H62N4O8
Molecular Weight678.91 g/mol
Exact Mass678.46
IUPAC Nametert-butyl N-[5-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate
SMILESCCCCCCCCCCCCCCCc1cc(OC(CCOC(=O)NCCCCCNC(=O)OC(C)(C)C)Oc2cc(C)on2)no1
InChIInChI=1S/C36H62N4O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-28-32(40-48-30)45-33(44-31-27-29(2)47-39-31)23-26-43-34(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)
InChIKeyLAOJFNBJBYILLO-UHFFFAOYSA-N
XLogP9.20
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[3-[(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-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate (CID 67930665) is tert-butyl N-[5-[[3-[(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-[[3-[(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-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate is CCCCCCCCCCCCCCCc1cc(OC(CCOC(=O)NCCCCCNC(=O)OC(C)(C)C)Oc2cc(C)on2)no1.
What is the InChIKey of tert-butyl N-[5-[[3-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]carbamate?
The InChIKey is LAOJFNBJBYILLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-28-32(40-48-30)45-33(44-31-27-29(2)47-39-31)23-26-43-34(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-[[3-[(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-[[3-[(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-[[3-[(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 67930665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).