3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate

C36H56N6O4 — CID 58345796

About 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate

3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 58345796) has the molecular formula C36H56N6O4 and a molecular weight of 636.88 g/mol. Its IUPAC name is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 58345796
• Molecular Formula: C36H56N6O4
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.44
• IUPAC Name: 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
• SMILES: CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)C(C)(C)C)Cc1ccc(CN(CC2=NC=CC2)Cc2ncc[nH]2)cc1
• InChI: InChI=1S/C36H56N6O4/c1-6-20-40(21-7-2)22-8-9-23-41(24-16-34(43)45-29-46-35(44)36(3,4)5)25-30-12-14-31(15-13-30)26-42(27-32-11-10-17-37-32)28-33-38-18-19-39-33/h10,12-15,17-19H,6-9,11,16,20-29H2,1-5H3,(H,38,39)
• InChIKey: BVVSPXKKHMSVBG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
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-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate (CID 58345796) is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate is CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)C(C)(C)C)Cc1ccc(CN(CC2=NC=CC2)Cc2ncc[nH]2)cc1.

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

The InChIKey is BVVSPXKKHMSVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N6O4/c1-6-20-40(21-7-2)22-8-9-23-41(24-16-34(43)45-29-46-35(44)36(3,4)5)25-30-12-14-31(15-13-30)26-42(27-32-11-10-17-37-32)28-33-38-18-19-39-33/h10,12-15,17-19H,6-9,11,16,20-29H2,1-5H3,(H,38,39).

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

3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 636.88 g/mol, XLogP of 5.95, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58345796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).