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

C34H42N5O7P — CID 167307959

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

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 167307959) has the molecular formula C34H42N5O7P and a molecular weight of 663.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 167307959
• Molecular Formula: C34H42N5O7P
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.28
• IUPAC Name: tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1[C@](O)(CC)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C34H42N5O7P/c1-7-34(41,39-28(20-43-8-2)37-29-30(39)26-15-11-12-16-27(26)36-31(29)35)21-44-47(42,38-22(3)32(40)45-33(4,5)6)46-25-18-17-23-13-9-10-14-24(23)19-25/h9-19,22,41H,7-8,20-21H2,1-6H3,(H2,35,36)(H,38,42)/t22-,34-,47-/m0/s1
• InChIKey: YXJQDXLXAXNPCX-XZPVPOIKSA-N
• XLogP: 6.43
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 167307959) is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@](O)(CC)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc2ccccc2c1.

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

The InChIKey is YXJQDXLXAXNPCX-XZPVPOIKSA-N. The full InChI is InChI=1S/C34H42N5O7P/c1-7-34(41,39-28(20-43-8-2)37-29-30(39)26-15-11-12-16-27(26)36-31(29)35)21-44-47(42,38-22(3)32(40)45-33(4,5)6)46-25-18-17-23-13-9-10-14-24(23)19-25/h9-19,22,41H,7-8,20-21H2,1-6H3,(H2,35,36)(H,38,42)/t22-,34-,47-/m0/s1.

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

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 663.71 g/mol, XLogP of 6.43, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxybutoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167307959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).