propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

About propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 167308167) has the molecular formula C35H44N5O6P and a molecular weight of 661.74 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID	167308167
Molecular Formula	C35H44N5O6P
Molecular Weight	661.74 g/mol
Exact Mass	661.30
IUPAC Name	propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)C(C)C
InChI	InChI=1S/C35H44N5O6P/c1-8-43-20-30-38-31-32(27-17-11-12-18-28(27)37-33(31)36)40(30)35(7,22(2)3)21-44-47(42,39-24(6)34(41)45-23(4)5)46-29-19-13-15-25-14-9-10-16-26(25)29/h9-19,22-24H,8,20-21H2,1-7H3,(H2,36,37)(H,39,42)/t24-,35-,47?/m0/s1
InChIKey	WTDWUWGOFOCKIY-NHDWFJCPSA-N
XLogP	7.36
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 167308167) is propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)C(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is WTDWUWGOFOCKIY-NHDWFJCPSA-N. The full InChI is InChI=1S/C35H44N5O6P/c1-8-43-20-30-38-31-32(27-17-11-12-18-28(27)37-33(31)36)40(30)35(7,22(2)3)21-44-47(42,39-24(6)34(41)45-23(4)5)46-29-19-13-15-25-14-9-10-16-26(25)29/h9-19,22-24H,8,20-21H2,1-7H3,(H2,36,37)(H,39,42)/t24-,35-,47?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 661.74 g/mol, XLogP of 7.36, 14 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-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2,3-dimethylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167308167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).