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

C36H44N5O6P — CID 166582314

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

benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166582314) has the molecular formula C36H44N5O6P and a molecular weight of 673.75 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166582314
• Molecular Formula: C36H44N5O6P
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.30
• IUPAC Name: benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCC[C@](C)(CO[P@@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C36H44N5O6P/c1-5-7-22-36(4,41-31(24-44-6-2)39-32-33(41)29-20-14-15-21-30(29)38-34(32)37)25-46-48(43,47-28-18-12-9-13-19-28)40-26(3)35(42)45-23-27-16-10-8-11-17-27/h8-21,26H,5-7,22-25H2,1-4H3,(H2,37,38)(H,40,43)/t26-,36+,48-/m0/s1
• InChIKey: UIGQRTHTMXJIAQ-NFXDMHBUSA-N
• XLogP: 7.53
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	7.53
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-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate (CID 166582314) is benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is UIGQRTHTMXJIAQ-NFXDMHBUSA-N. The full InChI is InChI=1S/C36H44N5O6P/c1-5-7-22-36(4,41-31(24-44-6-2)39-32-33(41)29-20-14-15-21-30(29)38-34(32)37)25-46-48(43,47-28-18-12-9-13-19-28)40-26(3)35(42)45-23-27-16-10-8-11-17-27/h8-21,26H,5-7,22-25H2,1-4H3,(H2,37,38)(H,40,43)/t26-,36+,48-/m0/s1.

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

benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 673.75 g/mol, XLogP of 7.53, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).