butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate

C34H42N5O6P — CID 166582377

About butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 166582377) has the molecular formula C34H42N5O6P and a molecular weight of 647.71 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 166582377
• Molecular Formula: C34H42N5O6P
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.29
• IUPAC Name: butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H](CC)n1c(COCC)nc2c(N)nc3ccccc3c21)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C34H42N5O6P/c1-5-8-19-43-34(40)23(4)38-46(41,45-27-18-17-24-13-9-10-14-25(24)20-27)44-21-26(6-2)39-30(22-42-7-3)37-31-32(39)28-15-11-12-16-29(28)36-33(31)35/h9-18,20,23,26H,5-8,19,21-22H2,1-4H3,(H2,35,36)(H,38,41)/t23-,26+,46-/m0/s1
• InChIKey: RAZJUJVCIVRXJY-LSADIPJLSA-N
• XLogP: 7.33
• 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	647.71
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 166582377) is butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H](CC)n1c(COCC)nc2c(N)nc3ccccc3c21)Oc1ccc2ccccc2c1.

What is the InChIKey of butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The InChIKey is RAZJUJVCIVRXJY-LSADIPJLSA-N. The full InChI is InChI=1S/C34H42N5O6P/c1-5-8-19-43-34(40)23(4)38-46(41,45-27-18-17-24-13-9-10-14-25(24)20-27)44-21-26(6-2)39-30(22-42-7-3)37-31-32(39)28-15-11-12-16-29(28)36-33(31)35/h9-18,20,23,26H,5-8,19,21-22H2,1-4H3,(H2,35,36)(H,38,41)/t23-,26+,46-/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 647.71 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).