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

C33H53N7O2 — CID 11592303

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

propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (PubChem CID 11592303) has the molecular formula C33H53N7O2 and a molecular weight of 579.83 g/mol. Its IUPAC name is propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
• PubChem CID: 11592303
• Molecular Formula: C33H53N7O2
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.43
• IUPAC Name: propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
• SMILES: CCCN(CCC)CCCCN(CCC(=O)OC(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C33H53N7O2/c1-6-18-38(19-7-2)20-8-9-21-39(22-14-33(41)42-28(3)4)24-29-10-12-30(13-11-29)25-40(26-31-34-15-16-35-31)27-32-36-17-23-37(32)5/h10-13,15-17,23,28H,6-9,14,18-22,24-27H2,1-5H3,(H,34,35)
• InChIKey: XCPUHNKTFPDFOQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	5.39
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 propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?

The IUPAC name of propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (CID 11592303) is propan-2-yl 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 propan-2-yl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?

The canonical SMILES for propan-2-yl 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)OC(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

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

The InChIKey is XCPUHNKTFPDFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N7O2/c1-6-18-38(19-7-2)20-8-9-21-39(22-14-33(41)42-28(3)4)24-29-10-12-30(13-11-29)25-40(26-31-34-15-16-35-31)27-32-36-17-23-37(32)5/h10-13,15-17,23,28H,6-9,14,18-22,24-27H2,1-5H3,(H,34,35).

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

propan-2-yl 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 579.83 g/mol, XLogP of 5.39, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 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 11592303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).