2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium

C44H60N11O10S2+ — CID 168988126

About 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium

2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium (PubChem CID 168988126) has the molecular formula C44H60N11O10S2+ and a molecular weight of 967.16 g/mol. Its IUPAC name is 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium.

Molecular Properties

• Compound Name: 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium
• PubChem CID: 168988126
• Molecular Formula: C44H60N11O10S2+
• Molecular Weight: 967.16 g/mol
• Exact Mass: 966.40
• IUPAC Name: 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COC(=O)OCCS[SH+]CC(NC(=O)CCC(NC(=O)c1ccc(NCC2CNC(N)=C(C(N)=O)N2C)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H59N11O10S2/c1-5-6-11-32-53-34-35(28-9-7-8-10-29(28)51-37(34)45)55(32)23-44(2,3)24-65-43(63)64-18-19-66-67-22-31(42(61)62)50-33(56)17-16-30(41(59)60)52-40(58)25-12-14-26(15-13-25)48-20-27-21-49-38(46)36(39(47)57)54(27)4/h7-10,12-15,27,30-31,48-49H,5-6,11,16-24,46H2,1-4H3,(H2,45,51)(H2,47,57)(H,50,56)(H,52,58)(H,59,60)(H,61,62)/p+1
• InChIKey: HVDOODVHJPOLFC-UHFFFAOYSA-O
• XLogP: 2.31
• TPSA: 321.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.16
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium?

The IUPAC name of 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium (CID 168988126) is 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium.

What is the SMILES notation for 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium?

The canonical SMILES for 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COC(=O)OCCS[SH+]CC(NC(=O)CCC(NC(=O)c1ccc(NCC2CNC(N)=C(C(N)=O)N2C)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium?

The InChIKey is HVDOODVHJPOLFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H59N11O10S2/c1-5-6-11-32-53-34-35(28-9-7-8-10-29(28)51-37(34)45)55(32)23-44(2,3)24-65-43(63)64-18-19-66-67-22-31(42(61)62)50-33(56)17-16-30(41(59)60)52-40(58)25-12-14-26(15-13-25)48-20-27-21-49-38(46)36(39(47)57)54(27)4/h7-10,12-15,27,30-31,48-49H,5-6,11,16-24,46H2,1-4H3,(H2,45,51)(H2,47,57)(H,50,56)(H,52,58)(H,59,60)(H,61,62)/p+1.

What are the key properties of 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium?

2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium has a molecular weight of 967.16 g/mol, XLogP of 2.31, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]carbonyloxyethylsulfanyl-[2-[[4-[[4-[(6-amino-5-carbamoyl-4-methyl-2,3-dihydro-1H-pyrazin-3-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanium is sourced from PubChem (CID 168988126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).