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

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

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 167308353) has the molecular formula C34H42N5O6P and a molecular weight of 647.71 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-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]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID	167308353
Molecular Formula	C34H42N5O6P
Molecular Weight	647.71 g/mol
Exact Mass	647.29
IUPAC Name	propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)C(C)C
InChI	InChI=1S/C34H42N5O6P/c1-7-42-20-30-37-31-32(26-16-10-11-17-27(26)36-33(31)35)39(30)28(21(2)3)19-43-46(41,38-23(6)34(40)44-22(4)5)45-29-18-12-14-24-13-8-9-15-25(24)29/h8-18,21-23,28H,7,19-20H2,1-6H3,(H2,35,36)(H,38,41)/t23-,28+,46?/m0/s1
InChIKey	PFMZDACQZBIRSO-CCSMASSESA-N
XLogP	7.19
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	7.19
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-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-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]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 167308353) is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-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]-3-methylbutoxy]-naphthalen-1-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]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](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-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is PFMZDACQZBIRSO-CCSMASSESA-N. The full InChI is InChI=1S/C34H42N5O6P/c1-7-42-20-30-37-31-32(26-16-10-11-17-27(26)36-33(31)35)39(30)28(21(2)3)19-43-46(41,38-23(6)34(40)44-22(4)5)45-29-18-12-14-24-13-8-9-15-25(24)29/h8-18,21-23,28H,7,19-20H2,1-6H3,(H2,35,36)(H,38,41)/t23-,28+,46?/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]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 647.71 g/mol, XLogP of 7.19, 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-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167308353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).