2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide

C45H74N10O10 — CID 159998325

About 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide

2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide (PubChem CID 159998325) has the molecular formula C45H74N10O10 and a molecular weight of 915.15 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide
• PubChem CID: 159998325
• Molecular Formula: C45H74N10O10
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.56
• IUPAC Name: 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)COCC(=O)NCCOCCOCCOCCC(=O)NCCCCC(CCCC(CCCCNC)C(N)=O)C(N)=O
• InChI: InChI=1S/C45H74N10O10/c1-3-61-30-37-54-41-42(35-16-4-5-17-36(35)53-43(41)46)55(37)23-11-21-51-39(57)31-65-32-40(58)52-22-25-63-27-29-64-28-26-62-24-18-38(56)50-20-9-7-13-34(45(48)60)15-10-14-33(44(47)59)12-6-8-19-49-2/h4-5,16-17,33-34,49H,3,6-15,18-32H2,1-2H3,(H2,46,53)(H2,47,59)(H2,48,60)(H,50,56)(H,51,57)(H,52,58)
• InChIKey: OHVJLKZQBXKNFB-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 288.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	7
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 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide?

The IUPAC name of 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide (CID 159998325) is 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide.

What is the SMILES notation for 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide?

The canonical SMILES for 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide is CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)COCC(=O)NCCOCCOCCOCCC(=O)NCCCCC(CCCC(CCCCNC)C(N)=O)C(N)=O.

What is the InChIKey of 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide?

The InChIKey is OHVJLKZQBXKNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N10O10/c1-3-61-30-37-54-41-42(35-16-4-5-17-36(35)53-43(41)46)55(37)23-11-21-51-39(57)31-65-32-40(58)52-22-25-63-27-29-64-28-26-62-24-18-38(56)50-20-9-7-13-34(45(48)60)15-10-14-33(44(47)59)12-6-8-19-49-2/h4-5,16-17,33-34,49H,3,6-15,18-32H2,1-2H3,(H2,46,53)(H2,47,59)(H2,48,60)(H,50,56)(H,51,57)(H,52,58).

What are the key properties of 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide?

2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide has a molecular weight of 915.15 g/mol, XLogP of 1.83, 39 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide is sourced from PubChem (CID 159998325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).