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

C39H61N7O4 — CID 11571163

IUPAC3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCOC(=O)CCC1CCCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C39H61N7O4/c1-4-22-44(23-5-2)24-8-9-25-45(26-18-39(48)50-32-49-38(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)31-37-42-21-27-43(37)3/h12-15,19-21,27,33H,4-11,16-18,22-26,28-32H2,1-3H3,(H,40,41)
InChIKeyVOOHIELVRDEBSB-UHFFFAOYSA-N
MW691.96 g/mol
LogP6.45
Rot. Bonds25

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

3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate (PubChem CID 11571163) has the molecular formula C39H61N7O4 and a molecular weight of 691.96 g/mol. Its IUPAC name is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate.

Molecular Properties

Compound Name3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate
PubChem CID11571163
Molecular FormulaC39H61N7O4
Molecular Weight691.96 g/mol
Exact Mass691.48
IUPAC Name3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCOC(=O)CCC1CCCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C39H61N7O4/c1-4-22-44(23-5-2)24-8-9-25-45(26-18-39(48)50-32-49-38(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)31-37-42-21-27-43(37)3/h12-15,19-21,27,33H,4-11,16-18,22-26,28-32H2,1-3H3,(H,40,41)
InChIKeyVOOHIELVRDEBSB-UHFFFAOYSA-N
XLogP6.45
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate?
The IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate (CID 11571163) is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate.
What is the SMILES notation for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate?
The canonical SMILES for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate is CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)CCC1CCCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate?
The InChIKey is VOOHIELVRDEBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N7O4/c1-4-22-44(23-5-2)24-8-9-25-45(26-18-39(48)50-32-49-38(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)31-37-42-21-27-43(37)3/h12-15,19-21,27,33H,4-11,16-18,22-26,28-32H2,1-3H3,(H,40,41).
What are the key properties of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate?
3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate has a molecular weight of 691.96 g/mol, XLogP of 6.45, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 3-cyclopentylpropanoate is sourced from PubChem (CID 11571163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).