benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate

C35H42N5O6P — CID 166582318

About benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166582318) has the molecular formula C35H42N5O6P and a molecular weight of 659.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166582318
• Molecular Formula: C35H42N5O6P
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.29
• IUPAC Name: benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC[C@@H](CCO[P@@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C35H42N5O6P/c1-4-14-27(40-31(24-43-5-2)38-32-33(40)29-19-12-13-20-30(29)37-34(32)36)21-22-45-47(42,46-28-17-10-7-11-18-28)39-25(3)35(41)44-23-26-15-8-6-9-16-26/h6-13,15-20,25,27H,4-5,14,21-24H2,1-3H3,(H2,36,37)(H,39,42)/t25-,27-,47-/m0/s1
• InChIKey: PDLKOBFXCORPMV-CYKKSHSMSA-N
• XLogP: 7.36
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate (CID 166582318) is benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate is CCC[C@@H](CCO[P@@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PDLKOBFXCORPMV-CYKKSHSMSA-N. The full InChI is InChI=1S/C35H42N5O6P/c1-4-14-27(40-31(24-43-5-2)38-32-33(40)29-19-12-13-20-30(29)37-34(32)36)21-22-45-47(42,46-28-17-10-7-11-18-28)39-25(3)35(41)44-23-26-15-8-6-9-16-26/h6-13,15-20,25,27H,4-5,14,21-24H2,1-3H3,(H2,36,37)(H,39,42)/t25-,27-,47-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 659.72 g/mol, XLogP of 7.36, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).