propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

C32H41F3N5O6P — CID 166582571

About propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 166582571) has the molecular formula C32H41F3N5O6P and a molecular weight of 679.68 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 166582571
• Molecular Formula: C32H41F3N5O6P
• Molecular Weight: 679.68 g/mol
• Exact Mass: 679.27
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: CCCC[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(C(F)(F)F)cc1)n1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C32H41F3N5O6P/c1-6-8-11-23(40-27(19-43-7-2)38-28-29(40)25-12-9-10-13-26(25)37-30(28)36)18-44-47(42,39-21(5)31(41)45-20(3)4)46-24-16-14-22(15-17-24)32(33,34)35/h9-10,12-17,20-21,23H,6-8,11,18-19H2,1-5H3,(H2,36,37)(H,39,42)/t21-,23-,47-/m0/s1
• InChIKey: DJRQGNNGEFQTDG-FYXZVRFESA-N
• XLogP: 7.59
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.68
LogP ≤ 5	7.59
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 propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 166582571) is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is CCCC[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(C(F)(F)F)cc1)n1c(COCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is DJRQGNNGEFQTDG-FYXZVRFESA-N. The full InChI is InChI=1S/C32H41F3N5O6P/c1-6-8-11-23(40-27(19-43-7-2)38-28-29(40)25-12-9-10-13-26(25)37-30(28)36)18-44-47(42,39-21(5)31(41)45-20(3)4)46-24-16-14-22(15-17-24)32(33,34)35/h9-10,12-17,20-21,23H,6-8,11,18-19H2,1-5H3,(H2,36,37)(H,39,42)/t21-,23-,47-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 679.68 g/mol, XLogP of 7.59, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 166582571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).