3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate

C39H61N7O4 — CID 23155499

About 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate

3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate (PubChem CID 23155499) has the molecular formula C39H61N7O4 and a molecular weight of 691.96 g/mol. Its IUPAC name is 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate.

Molecular Properties

• Compound Name: 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate
• PubChem CID: 23155499
• Molecular Formula: C39H61N7O4
• Molecular Weight: 691.96 g/mol
• Exact Mass: 691.48
• IUPAC Name: 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate
• SMILES: CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)CCC1CCCC1)Cc1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1
• InChI: InChI=1S/C39H61N7O4/c1-4-23-44(24-5-2)25-8-9-26-45(27-18-38(48)50-31-49-37(47)17-16-33-10-6-7-11-33)28-34-12-14-35(15-13-34)29-46(30-36-40-19-20-41-36)32(3)39-42-21-22-43-39/h12-15,19-22,32-33H,4-11,16-18,23-31H2,1-3H3,(H,40,41)(H,42,43)
• InChIKey: AFWWVFUONWYZNA-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.96
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate (CID 23155499) is 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate.

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

The canonical SMILES for 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate is CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)CCC1CCCC1)Cc1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1.

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

The InChIKey is AFWWVFUONWYZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N7O4/c1-4-23-44(24-5-2)25-8-9-26-45(27-18-38(48)50-31-49-37(47)17-16-33-10-6-7-11-33)28-34-12-14-35(15-13-34)29-46(30-36-40-19-20-41-36)32(3)39-42-21-22-43-39/h12-15,19-22,32-33H,4-11,16-18,23-31H2,1-3H3,(H,40,41)(H,42,43).

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

3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate has a molecular weight of 691.96 g/mol, XLogP of 7.00, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate is sourced from PubChem (CID 23155499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).