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

C36H46N5O6P — CID 166582474

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

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 166582474) has the molecular formula C36H46N5O6P and a molecular weight of 675.77 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 166582474
• Molecular Formula: C36H46N5O6P
• Molecular Weight: 675.77 g/mol
• Exact Mass: 675.32
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CCCC[C@@](C)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc2ccccc2c1)n1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C36H46N5O6P/c1-7-9-20-36(6,41-31(22-44-8-2)39-32-33(41)29-16-12-13-17-30(29)38-34(32)37)23-45-48(43,40-25(5)35(42)46-24(3)4)47-28-19-18-26-14-10-11-15-27(26)21-28/h10-19,21,24-25H,7-9,20,22-23H2,1-6H3,(H2,37,38)(H,40,43)/t25-,36-,48+/m0/s1
• InChIKey: BIJAFSWHCOCTIB-IRHZJGLESA-N
• XLogP: 7.90
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.77
LogP ≤ 5	7.90
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 propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 166582474) is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is BIJAFSWHCOCTIB-IRHZJGLESA-N. The full InChI is InChI=1S/C36H46N5O6P/c1-7-9-20-36(6,41-31(22-44-8-2)39-32-33(41)29-16-12-13-17-30(29)38-34(32)37)23-45-48(43,40-25(5)35(42)46-24(3)4)47-28-19-18-26-14-10-11-15-27(26)21-28/h10-19,21,24-25H,7-9,20,22-23H2,1-6H3,(H2,37,38)(H,40,43)/t25-,36-,48+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 675.77 g/mol, XLogP of 7.90, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).