3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid

C27H37N7O5 — CID 164771437

About 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid

3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid (PubChem CID 164771437) has the molecular formula C27H37N7O5 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid
• PubChem CID: 164771437
• Molecular Formula: C27H37N7O5
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.29
• IUPAC Name: 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@H](C)NC(=O)CCOCCC(=O)O)CC3)cc12
• InChI: InChI=1S/C27H37N7O5/c1-3-4-5-21-31-24-19-16-18(6-7-20(19)30-26(28)25(24)32-21)33-10-12-34(13-11-33)27(38)17(2)29-22(35)8-14-39-15-9-23(36)37/h6-7,16-17H,3-5,8-15H2,1-2H3,(H2,28,30)(H,29,35)(H,31,32)(H,36,37)/t17-/m0/s1
• InChIKey: XGOHDZKQPBMJIS-KRWDZBQOSA-N
• XLogP: 2.07
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid?

The IUPAC name of 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid (CID 164771437) is 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid.

What is the SMILES notation for 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid?

The canonical SMILES for 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@H](C)NC(=O)CCOCCC(=O)O)CC3)cc12.

What is the InChIKey of 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid?

The InChIKey is XGOHDZKQPBMJIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H37N7O5/c1-3-4-5-21-31-24-19-16-18(6-7-20(19)30-26(28)25(24)32-21)33-10-12-34(13-11-33)27(38)17(2)29-22(35)8-14-39-15-9-23(36)37/h6-7,16-17H,3-5,8-15H2,1-2H3,(H2,28,30)(H,29,35)(H,31,32)(H,36,37)/t17-/m0/s1.

What are the key properties of 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid?

3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid has a molecular weight of 539.64 g/mol, XLogP of 2.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2S)-1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoic acid is sourced from PubChem (CID 164771437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).