butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate

C34H55N7O2 — CID 11534460

About butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate

butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (PubChem CID 11534460) has the molecular formula C34H55N7O2 and a molecular weight of 593.86 g/mol. Its IUPAC name is butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

Molecular Properties

• Compound Name: butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
• PubChem CID: 11534460
• Molecular Formula: C34H55N7O2
• Molecular Weight: 593.86 g/mol
• Exact Mass: 593.44
• IUPAC Name: butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
• SMILES: CCCCOC(=O)CCN(CCCCN(CCC)CCC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C34H55N7O2/c1-5-8-25-43-34(42)15-23-40(22-10-9-21-39(19-6-2)20-7-3)26-30-11-13-31(14-12-30)27-41(28-32-35-16-17-36-32)29-33-37-18-24-38(33)4/h11-14,16-18,24H,5-10,15,19-23,25-29H2,1-4H3,(H,35,36)
• InChIKey: HJEVCKPUBDQRGX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 82.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.86
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?

The IUPAC name of butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (CID 11534460) is butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

What is the SMILES notation for butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?

The canonical SMILES for butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is CCCCOC(=O)CCN(CCCCN(CCC)CCC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

What is the InChIKey of butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?

The InChIKey is HJEVCKPUBDQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N7O2/c1-5-8-25-43-34(42)15-23-40(22-10-9-21-39(19-6-2)20-7-3)26-30-11-13-31(14-12-30)27-41(28-32-35-16-17-36-32)29-33-37-18-24-38(33)4/h11-14,16-18,24H,5-10,15,19-23,25-29H2,1-4H3,(H,35,36).

What are the key properties of butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?

butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate has a molecular weight of 593.86 g/mol, XLogP of 5.78, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is sourced from PubChem (CID 11534460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).