propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C28H37N6O5P — CID 166582302

About propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166582302) has the molecular formula C28H37N6O5P and a molecular weight of 568.62 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166582302
• Molecular Formula: C28H37N6O5P
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.26
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCNCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C28H37N6O5P/c1-6-30-16-24-32-25-26(22-14-10-11-15-23(22)31-27(25)29)34(24)17-19(4)38-40(36,39-21-12-8-7-9-13-21)33-20(5)28(35)37-18(2)3/h7-15,18-20,30H,6,16-17H2,1-5H3,(H2,29,31)(H,33,36)/t19-,20+,40+/m1/s1
• InChIKey: FWHJRLJRYRXEBF-NMOIWLTJSA-N
• XLogP: 4.80
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
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-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 166582302) is propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCNCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.

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

The InChIKey is FWHJRLJRYRXEBF-NMOIWLTJSA-N. The full InChI is InChI=1S/C28H37N6O5P/c1-6-30-16-24-32-25-26(22-14-10-11-15-23(22)31-27(25)29)34(24)17-19(4)38-40(36,39-21-12-8-7-9-13-21)33-20(5)28(35)37-18(2)3/h7-15,18-20,30H,6,16-17H2,1-5H3,(H2,29,31)(H,33,36)/t19-,20+,40+/m1/s1.

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

propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 568.62 g/mol, XLogP of 4.80, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R)-1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).