2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C30H39ClN5O6P — CID 156703794

About 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 156703794) has the molecular formula C30H39ClN5O6P and a molecular weight of 632.10 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 156703794
• Molecular Formula: C30H39ClN5O6P
• Molecular Weight: 632.10 g/mol
• Exact Mass: 631.23
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)O[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C30H39ClN5O6P/c1-7-39-17-25-34-26-27(23-10-8-9-11-24(23)33-28(26)32)36(25)16-19(2)41-43(38,42-22-14-12-21(31)13-15-22)35-20(3)29(37)40-18-30(4,5)6/h8-15,19-20H,7,16-18H2,1-6H3,(H2,32,33)(H,35,38)/t19-,20+,43-/m1/s1
• InChIKey: BLURJRVMYDNZGT-RGRLHWDSSA-N
• XLogP: 6.52
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.10
LogP ≤ 5	6.52
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 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 156703794) is 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)O[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1ccc(Cl)cc1.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is BLURJRVMYDNZGT-RGRLHWDSSA-N. The full InChI is InChI=1S/C30H39ClN5O6P/c1-7-39-17-25-34-26-27(23-10-8-9-11-24(23)33-28(26)32)36(25)16-19(2)41-43(38,42-22-14-12-21(31)13-15-22)35-20(3)29(37)40-18-30(4,5)6/h8-15,19-20H,7,16-18H2,1-6H3,(H2,32,33)(H,35,38)/t19-,20+,43-/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 632.10 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).