5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid

C48H73N11O9 — CID 168988090

About 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid

5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 168988090) has the molecular formula C48H73N11O9 and a molecular weight of 948.18 g/mol. Its IUPAC name is 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 168988090
• Molecular Formula: C48H73N11O9
• Molecular Weight: 948.18 g/mol
• Exact Mass: 947.56
• IUPAC Name: 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCC(C)N(C)C(C(N)=O)=C(N)N)cc1)C(=O)O
• InChI: InChI=1S/C48H73N11O9/c1-6-7-14-38-57-40-41(35-12-8-9-13-36(35)55-44(40)51)59(38)30-48(3,4)31-68-24-11-23-66-26-28-67-27-25-65-22-10-21-53-39(60)20-19-37(47(63)64)56-46(62)33-15-17-34(18-16-33)54-29-32(2)58(5)42(43(49)50)45(52)61/h8-9,12-13,15-18,32,37,54H,6-7,10-11,14,19-31,49-50H2,1-5H3,(H2,51,55)(H2,52,61)(H,53,60)(H,56,62)(H,63,64)
• InChIKey: YSAUYOWCDQSYIW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 299.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.18
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid (CID 168988090) is 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCC(C)N(C)C(C(N)=O)=C(N)N)cc1)C(=O)O.

What is the InChIKey of 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is YSAUYOWCDQSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H73N11O9/c1-6-7-14-38-57-40-41(35-12-8-9-13-36(35)55-44(40)51)59(38)30-48(3,4)31-68-24-11-23-66-26-28-67-27-25-65-22-10-21-53-39(60)20-19-37(47(63)64)56-46(62)33-15-17-34(18-16-33)54-29-32(2)58(5)42(43(49)50)45(52)61/h8-9,12-13,15-18,32,37,54H,6-7,10-11,14,19-31,49-50H2,1-5H3,(H2,51,55)(H2,52,61)(H,53,60)(H,56,62)(H,63,64).

What are the key properties of 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 948.18 g/mol, XLogP of 3.47, 33 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168988090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).