N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide

C26H45N5O6 — CID 126613925

About N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide

N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (PubChem CID 126613925) has the molecular formula C26H45N5O6 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
• PubChem CID: 126613925
• Molecular Formula: C26H45N5O6
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.34
• IUPAC Name: N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
• SMILES: CC(=O)NCCCNCCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H45N5O6/c1-20(32)28-13-6-11-27-12-7-14-29-22(34)16-25(2,3)18-37-19-26(4,5)17-30-21(33)10-15-31-23(35)8-9-24(31)36/h8-9,27H,6-7,10-19H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)
• InChIKey: KWRLRRRJSICTOD-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	0.50
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?

The IUPAC name of N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (CID 126613925) is N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?

The canonical SMILES for N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is CC(=O)NCCCNCCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?

The InChIKey is KWRLRRRJSICTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O6/c1-20(32)28-13-6-11-27-12-7-14-29-22(34)16-25(2,3)18-37-19-26(4,5)17-30-21(33)10-15-31-23(35)8-9-24(31)36/h8-9,27H,6-7,10-19H2,1-5H3,(H,28,32)(H,29,34)(H,30,33).

What are the key properties of N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?

N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide has a molecular weight of 523.68 g/mol, XLogP of 0.50, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-acetamidopropylamino)propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is sourced from PubChem (CID 126613925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).