3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid

C33H38F4N6O8S — CID 167058387

About 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid

3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid (PubChem CID 167058387) has the molecular formula C33H38F4N6O8S and a molecular weight of 754.76 g/mol. Its IUPAC name is 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid
• PubChem CID: 167058387
• Molecular Formula: C33H38F4N6O8S
• Molecular Weight: 754.76 g/mol
• Exact Mass: 754.24
• IUPAC Name: 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C33H38F4N6O8S/c1-2-3-10-24-42-29-30(19-8-4-5-9-22(19)41-32(29)38)43(24)14-7-6-13-39-33(46)23(18-52(47,48)49)40-25(44)11-15-50-16-12-26(45)51-31-27(36)20(34)17-21(35)28(31)37/h4-5,8-9,17,23H,2-3,6-7,10-16,18H2,1H3,(H2,38,41)(H,39,46)(H,40,44)(H,47,48,49)
• InChIKey: PQNXLAVTJQDZQV-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 204.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.76
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid (CID 167058387) is 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid?

The InChIKey is PQNXLAVTJQDZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N6O8S/c1-2-3-10-24-42-29-30(19-8-4-5-9-22(19)41-32(29)38)43(24)14-7-6-13-39-33(46)23(18-52(47,48)49)40-25(44)11-15-50-16-12-26(45)51-31-27(36)20(34)17-21(35)28(31)37/h4-5,8-9,17,23H,2-3,6-7,10-16,18H2,1H3,(H2,38,41)(H,39,46)(H,40,44)(H,47,48,49).

What are the key properties of 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid?

3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid has a molecular weight of 754.76 g/mol, XLogP of 3.74, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 167058387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).