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

C38H67N3O11 — CID 90800379

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

tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate (PubChem CID 90800379) has the molecular formula C38H67N3O11 and a molecular weight of 741.96 g/mol. Its IUPAC name is tert-butyl 16-[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-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
• PubChem CID: 90800379
• Molecular Formula: C38H67N3O11
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.48
• IUPAC Name: tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
• SMILES: CCCN(OCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O)C(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H67N3O11/c1-5-26-40(33(43)19-16-14-12-10-8-6-7-9-11-13-15-17-20-36(46)51-38(2,3)4)50-31-30-49-29-28-48-27-18-25-39-32(42)21-24-37(47)52-41-34(44)22-23-35(41)45/h22-23,44-45H,5-21,24-31H2,1-4H3,(H,39,42)
• InChIKey: HFRPFEXWFSKZSQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 175.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[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-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate (CID 90800379) is tert-butyl 16-[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-[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-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate is CCCN(OCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O)C(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate?

The InChIKey is HFRPFEXWFSKZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N3O11/c1-5-26-40(33(43)19-16-14-12-10-8-6-7-9-11-13-15-17-20-36(46)51-38(2,3)4)50-31-30-49-29-28-48-27-18-25-39-32(42)21-24-37(47)52-41-34(44)22-23-35(41)45/h22-23,44-45H,5-21,24-31H2,1-4H3,(H,39,42).

What are the key properties of tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate?

tert-butyl 16-[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 6.15, 32 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate is sourced from PubChem (CID 90800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).