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Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate

C38H67N3O11 — CID 91251193

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C38H67N3O11/c1-38(2,3)51-36(46)19-15-13-11-9-7-5-4-6-8-10-12-14-18-32(42)39-24-16-26-48-28-30-50-31-29-49-27-17-25-40-33(43)20-23-37(47)52-41-34(44)21-22-35(41)45/h21-22,44-45H,4-20,23-31H2,1-3H3,(H,39,42)(H,40,43)
InChIKeyJCZRYWOSBOICAF-UHFFFAOYSA-N
MW741.96 g/mol
LogP5.50
Rot. Bonds33

About Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate

Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate (PubChem CID 91251193) has the molecular formula C38H67N3O11 and a molecular weight of 741.96 g/mol. Its IUPAC name is tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate.

Molecular Properties

Compound NameTert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
PubChem CID91251193
Molecular FormulaC38H67N3O11
Molecular Weight741.96 g/mol
Exact Mass741.48
IUPAC Nametert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C38H67N3O11/c1-38(2,3)51-36(46)19-15-13-11-9-7-5-4-6-8-10-12-14-18-32(42)39-24-16-26-48-28-30-50-31-29-49-27-17-25-40-33(43)20-23-37(47)52-41-34(44)21-22-35(41)45/h21-22,44-45H,4-20,23-31H2,1-3H3,(H,39,42)(H,40,43)
InChIKeyJCZRYWOSBOICAF-UHFFFAOYSA-N
XLogP5.50
TPSA183.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.96
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate?
The IUPAC name of Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate (CID 91251193) is tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate.
What is the SMILES notation for Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate?
The canonical SMILES for Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate?
The InChIKey is JCZRYWOSBOICAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N3O11/c1-38(2,3)51-36(46)19-15-13-11-9-7-5-4-6-8-10-12-14-18-32(42)39-24-16-26-48-28-30-50-31-29-49-27-17-25-40-33(43)20-23-37(47)52-41-34(44)21-22-35(41)45/h21-22,44-45H,4-20,23-31H2,1-3H3,(H,39,42)(H,40,43).
What are the key properties of Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate?
Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate has a molecular weight of 741.96 g/mol, XLogP of 5.50, 33 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate is sourced from PubChem (CID 91251193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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