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

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 Name: 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
• Molecular Formula: C38H67N3O11
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.48
• IUPAC Name: tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O
• InChI: 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)
• InChIKey: JCZRYWOSBOICAF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 183.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.96
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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).