2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid

C24H42N4O4 — CID 176962027

About 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid

2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid (PubChem CID 176962027) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
• PubChem CID: 176962027
• Molecular Formula: C24H42N4O4
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.32
• IUPAC Name: 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
• SMILES: CCc1ccc(CCCCN(CCOC(C)(C)C)CCC(NC(C)=O)C(=O)O)nc1NC
• InChI: InChI=1S/C24H42N4O4/c1-7-19-11-12-20(27-22(19)25-6)10-8-9-14-28(16-17-32-24(3,4)5)15-13-21(23(30)31)26-18(2)29/h11-12,21H,7-10,13-17H2,1-6H3,(H,25,27)(H,26,29)(H,30,31)
• InChIKey: OMLKOGJSHBMDIP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid?

The IUPAC name of 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid (CID 176962027) is 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid.

What is the SMILES notation for 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid?

The canonical SMILES for 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid is CCc1ccc(CCCCN(CCOC(C)(C)C)CCC(NC(C)=O)C(=O)O)nc1NC.

What is the InChIKey of 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid?

The InChIKey is OMLKOGJSHBMDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-7-19-11-12-20(27-22(19)25-6)10-8-9-14-28(16-17-32-24(3,4)5)15-13-21(23(30)31)26-18(2)29/h11-12,21H,7-10,13-17H2,1-6H3,(H,25,27)(H,26,29)(H,30,31).

What are the key properties of 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid?

2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid has a molecular weight of 450.62 g/mol, XLogP of 3.10, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid is sourced from PubChem (CID 176962027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).