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

C34H40N5O6P — CID 166582666

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

phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166582666) has the molecular formula C34H40N5O6P and a molecular weight of 645.70 g/mol. Its IUPAC name is phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166582666
• Molecular Formula: C34H40N5O6P
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.27
• IUPAC Name: phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCC[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)Oc1ccccc1)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C34H40N5O6P/c1-4-6-15-25(39-30(23-42-5-2)37-31-32(39)28-20-13-14-21-29(28)36-33(31)35)22-43-46(41,45-27-18-11-8-12-19-27)38-24(3)34(40)44-26-16-9-7-10-17-26/h7-14,16-21,24-25H,4-6,15,22-23H2,1-3H3,(H2,35,36)(H,38,41)/t24-,25+,46-/m0/s1
• InChIKey: WZBKFRLYSQEQSM-DEPXFSRHSA-N
• XLogP: 7.22
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate (CID 166582666) is phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is WZBKFRLYSQEQSM-DEPXFSRHSA-N. The full InChI is InChI=1S/C34H40N5O6P/c1-4-6-15-25(39-30(23-42-5-2)37-31-32(39)28-20-13-14-21-29(28)36-33(31)35)22-43-46(41,45-27-18-11-8-12-19-27)38-24(3)34(40)44-26-16-9-7-10-17-26/h7-14,16-21,24-25H,4-6,15,22-23H2,1-3H3,(H2,35,36)(H,38,41)/t24-,25+,46-/m0/s1.

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

phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 645.70 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).