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

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

tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 166582519) has the molecular formula C33H40N5O6P and a molecular weight of 633.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
PubChem CID	166582519
Molecular Formula	C33H40N5O6P
Molecular Weight	633.69 g/mol
Exact Mass	633.27
IUPAC Name	tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)O[P@@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc2ccccc2c1
InChI	InChI=1S/C33H40N5O6P/c1-7-41-20-28-36-29-30(26-14-10-11-15-27(26)35-31(29)34)38(28)19-21(2)43-45(40,37-22(3)32(39)42-33(4,5)6)44-25-17-16-23-12-8-9-13-24(23)18-25/h8-18,21-22H,7,19-20H2,1-6H3,(H2,34,35)(H,37,40)/t21-,22+,45+/m1/s1
InChIKey	NPIJITVAAGRISK-OFJSQFMDSA-N
XLogP	6.77
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	6.77
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 tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 166582519) is tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)O[P@@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc2ccccc2c1.

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

The InChIKey is NPIJITVAAGRISK-OFJSQFMDSA-N. The full InChI is InChI=1S/C33H40N5O6P/c1-7-41-20-28-36-29-30(26-14-10-11-15-27(26)35-31(29)34)38(28)19-21(2)43-45(40,37-22(3)32(39)42-33(4,5)6)44-25-17-16-23-12-8-9-13-24(23)18-25/h8-18,21-22H,7,19-20H2,1-6H3,(H2,34,35)(H,37,40)/t21-,22+,45+/m1/s1.

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

tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 633.69 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).