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

C33H40N5O7P — CID 167308192

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

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 167308192) has the molecular formula C33H40N5O7P and a molecular weight of 649.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxypropoxy]-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-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 167308192
• Molecular Formula: C33H40N5O7P
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.27
• IUPAC Name: tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1[C@@](C)(O)COP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C33H40N5O7P/c1-7-42-19-27-36-28-29(25-14-10-11-15-26(25)35-30(28)34)38(27)33(6,40)20-43-46(41,37-21(2)31(39)44-32(3,4)5)45-24-17-16-22-12-8-9-13-23(22)18-24/h8-18,21,40H,7,19-20H2,1-6H3,(H2,34,35)(H,37,41)/t21-,33-,46?/m0/s1
• InChIKey: JHGKVLSZIYAKBP-BEVZHCBHSA-N
• XLogP: 6.04
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	6.04
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-hydroxypropoxy]-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-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 167308192) is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxypropoxy]-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-hydroxypropoxy]-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-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@@](C)(O)COP(=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-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The InChIKey is JHGKVLSZIYAKBP-BEVZHCBHSA-N. The full InChI is InChI=1S/C33H40N5O7P/c1-7-42-19-27-36-28-29(25-14-10-11-15-26(25)35-30(28)34)38(27)33(6,40)20-43-46(41,37-21(2)31(39)44-32(3,4)5)45-24-17-16-22-12-8-9-13-23(22)18-24/h8-18,21,40H,7,19-20H2,1-6H3,(H2,34,35)(H,37,41)/t21-,33-,46?/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-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 649.69 g/mol, XLogP of 6.04, 12 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-hydroxypropoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167308192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).