N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide

C27H48N4O6 — CID 156645991

About N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide

N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide (PubChem CID 156645991) has the molecular formula C27H48N4O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide
• PubChem CID: 156645991
• Molecular Formula: C27H48N4O6
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.36
• IUPAC Name: N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide
• SMILES: C=C/C=C(\C=C)CNC(=O)COCCNCCCOCCOCCNC(=O)CCCC(=O)NC(C)(C)C
• InChI: InChI=1S/C27H48N4O6/c1-6-10-23(7-2)21-30-26(34)22-37-17-14-28-13-9-16-35-19-20-36-18-15-29-24(32)11-8-12-25(33)31-27(3,4)5/h6-7,10,28H,1-2,8-9,11-22H2,3-5H3,(H,29,32)(H,30,34)(H,31,33)/b23-10+
• InChIKey: XPXKKZHTJYFZNG-AUEPDCJTSA-N
• XLogP: 1.63
• TPSA: 127.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide?

The IUPAC name of N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide (CID 156645991) is N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide.

What is the SMILES notation for N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide?

The canonical SMILES for N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide is C=C/C=C(\C=C)CNC(=O)COCCNCCCOCCOCCNC(=O)CCCC(=O)NC(C)(C)C.

What is the InChIKey of N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide?

The InChIKey is XPXKKZHTJYFZNG-AUEPDCJTSA-N. The full InChI is InChI=1S/C27H48N4O6/c1-6-10-23(7-2)21-30-26(34)22-37-17-14-28-13-9-16-35-19-20-36-18-15-29-24(32)11-8-12-25(33)31-27(3,4)5/h6-7,10,28H,1-2,8-9,11-22H2,3-5H3,(H,29,32)(H,30,34)(H,31,33)/b23-10+.

What are the key properties of N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide?

N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 524.70 g/mol, XLogP of 1.63, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 156645991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).