3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide

C44H91N7O3 — CID 90785659

About 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide

3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide (PubChem CID 90785659) has the molecular formula C44H91N7O3 and a molecular weight of 766.26 g/mol. Its IUPAC name is 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide
• PubChem CID: 90785659
• Molecular Formula: C44H91N7O3
• Molecular Weight: 766.26 g/mol
• Exact Mass: 765.72
• IUPAC Name: 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide
• SMILES: CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCC(=O)NCC(C)(C)CC(C)(C)CC)CCN(CCNCCN)CCC(=O)NCC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C44H91N7O3/c1-16-40(6,7)31-43(12,13)34-48-36(52)18-24-50(25-19-37(53)49-35-44(14,15)32-41(8,9)17-2)28-29-51(27-23-46-22-21-45)26-20-38(54)47-33-42(10,11)30-39(3,4)5/h46H,16-35,45H2,1-15H3,(H,47,54)(H,48,52)(H,49,53)
• InChIKey: VQZVLDPSQTUPIL-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 131.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.26
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

The IUPAC name of 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide (CID 90785659) is 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide.

What is the SMILES notation for 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

The canonical SMILES for 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCC(=O)NCC(C)(C)CC(C)(C)CC)CCN(CCNCCN)CCC(=O)NCC(C)(C)CC(C)(C)C.

What is the InChIKey of 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

The InChIKey is VQZVLDPSQTUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N7O3/c1-16-40(6,7)31-43(12,13)34-48-36(52)18-24-50(25-19-37(53)49-35-44(14,15)32-41(8,9)17-2)28-29-51(27-23-46-22-21-45)26-20-38(54)47-33-42(10,11)30-39(3,4)5/h46H,16-35,45H2,1-15H3,(H,47,54)(H,48,52)(H,49,53).

What are the key properties of 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide has a molecular weight of 766.26 g/mol, XLogP of 6.82, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-aminoethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide is sourced from PubChem (CID 90785659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).