(2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide

C29H39N6O5P — CID 167308129

About (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide

(2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide (PubChem CID 167308129) has the molecular formula C29H39N6O5P and a molecular weight of 582.64 g/mol. Its IUPAC name is (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide
• PubChem CID: 167308129
• Molecular Formula: C29H39N6O5P
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide
• SMILES: CCCCC(C)(CO[P@](=O)(N[C@@H](C)C(N)=O)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C29H39N6O5P/c1-5-7-17-29(4,19-39-41(37,34-20(3)28(31)36)40-21-13-9-8-10-14-21)35-24(18-38-6-2)33-25-26(35)22-15-11-12-16-23(22)32-27(25)30/h8-16,20H,5-7,17-19H2,1-4H3,(H2,30,32)(H2,31,36)(H,34,37)/t20-,29?,41+/m0/s1
• InChIKey: PPDMSRZAWNSFMJ-VWFXHYBZSA-N
• XLogP: 5.28
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide?

The IUPAC name of (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide (CID 167308129) is (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide.

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

The canonical SMILES for (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide is CCCCC(C)(CO[P@](=O)(N[C@@H](C)C(N)=O)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21.

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

The InChIKey is PPDMSRZAWNSFMJ-VWFXHYBZSA-N. The full InChI is InChI=1S/C29H39N6O5P/c1-5-7-17-29(4,19-39-41(37,34-20(3)28(31)36)40-21-13-9-8-10-14-21)35-24(18-38-6-2)33-25-26(35)22-15-11-12-16-23(22)32-27(25)30/h8-16,20H,5-7,17-19H2,1-4H3,(H2,30,32)(H2,31,36)(H,34,37)/t20-,29?,41+/m0/s1.

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

(2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide has a molecular weight of 582.64 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanamide is sourced from PubChem (CID 167308129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).