5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C44H55N13O7 — CID 169015821

About 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 169015821) has the molecular formula C44H55N13O7 and a molecular weight of 878.01 g/mol. Its IUPAC name is 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 169015821
• Molecular Formula: C44H55N13O7
• Molecular Weight: 878.01 g/mol
• Exact Mass: 877.43
• IUPAC Name: 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)CNC(=O)CCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C44H55N13O7/c1-4-5-11-32-54-35-37(29-9-6-7-10-30(29)52-38(35)45)57(32)25-44(2,3)24-50-34(59)18-21-64-20-8-19-47-33(58)17-16-31(42(62)63)53-40(60)26-12-14-27(15-13-26)48-22-28-23-49-39-36(51-28)41(61)56-43(46)55-39/h6-7,9-10,12-15,23,31,48H,4-5,8,11,16-22,24-25H2,1-3H3,(H2,45,52)(H,47,58)(H,50,59)(H,53,60)(H,62,63)(H3,46,49,55,56,61)
• InChIKey: GKHINGPROADTBP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 300.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.01
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 169015821) is 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)CNC(=O)CCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is GKHINGPROADTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N13O7/c1-4-5-11-32-54-35-37(29-9-6-7-10-30(29)52-38(35)45)57(32)25-44(2,3)24-50-34(59)18-21-64-20-8-19-47-33(58)17-16-31(42(62)63)53-40(60)26-12-14-27(15-13-26)48-22-28-23-49-39-36(51-28)41(61)56-43(46)55-39/h6-7,9-10,12-15,23,31,48H,4-5,8,11,16-22,24-25H2,1-3H3,(H2,45,52)(H,47,58)(H,50,59)(H,53,60)(H,62,63)(H3,46,49,55,56,61).

What are the key properties of 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 878.01 g/mol, XLogP of 3.45, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169015821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).