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

C34H56N8O2 — CID 56962346

IUPAC2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCCN(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C34H56N8O2/c1-6-18-40(19-7-2)20-8-9-21-41(22-14-34(43)44-25-24-38(3)4)26-30-10-12-31(13-11-30)27-42(28-32-35-15-16-36-32)29-33-37-17-23-39(33)5/h10-13,15-17,23H,6-9,14,18-22,24-29H2,1-5H3,(H,35,36)
InChIKeyBXLBFQIPYSWAKK-UHFFFAOYSA-N
MW608.88 g/mol
LogP4.54
Rot. Bonds23

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

2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (PubChem CID 56962346) has the molecular formula C34H56N8O2 and a molecular weight of 608.88 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
PubChem CID56962346
Molecular FormulaC34H56N8O2
Molecular Weight608.88 g/mol
Exact Mass608.45
IUPAC Name2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCCN(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C34H56N8O2/c1-6-18-40(19-7-2)20-8-9-21-41(22-14-34(43)44-25-24-38(3)4)26-30-10-12-31(13-11-30)27-42(28-32-35-15-16-36-32)29-33-37-17-23-39(33)5/h10-13,15-17,23H,6-9,14,18-22,24-29H2,1-5H3,(H,35,36)
InChIKeyBXLBFQIPYSWAKK-UHFFFAOYSA-N
XLogP4.54
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (CID 56962346) is 2-(dimethylamino)ethyl 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 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OCCN(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The InChIKey is BXLBFQIPYSWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N8O2/c1-6-18-40(19-7-2)20-8-9-21-41(22-14-34(43)44-25-24-38(3)4)26-30-10-12-31(13-11-30)27-42(28-32-35-15-16-36-32)29-33-37-17-23-39(33)5/h10-13,15-17,23H,6-9,14,18-22,24-29H2,1-5H3,(H,35,36).
What are the key properties of 2-(dimethylamino)ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
2-(dimethylamino)ethyl 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 608.88 g/mol, XLogP of 4.54, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 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 56962346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).