2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate

C23H32N6O4S — CID 90160716

IUPAC2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@@H](N)CSCCOC(C)=O
InChIInChI=1S/C23H32N6O4S/c1-3-32-13-19-28-20-21(16-7-4-5-8-18(16)27-22(20)25)29(19)10-6-9-26-23(31)17(24)14-34-12-11-33-15(2)30/h4-5,7-8,17H,3,6,9-14,24H2,1-2H3,(H2,25,27)(H,26,31)/t17-/m0/s1
InChIKeyUYTINXSMLOLWEB-KRWDZBQOSA-N
MW488.61 g/mol
LogP1.83
Rot. Bonds13

About 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate

2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate (PubChem CID 90160716) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate
PubChem CID90160716
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@@H](N)CSCCOC(C)=O
InChIInChI=1S/C23H32N6O4S/c1-3-32-13-19-28-20-21(16-7-4-5-8-18(16)27-22(20)25)29(19)10-6-9-26-23(31)17(24)14-34-12-11-33-15(2)30/h4-5,7-8,17H,3,6,9-14,24H2,1-2H3,(H2,25,27)(H,26,31)/t17-/m0/s1
InChIKeyUYTINXSMLOLWEB-KRWDZBQOSA-N
XLogP1.83
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-2-chloroacetamide
CID 172692306
2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146194
tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
CID 10046489
2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethylcarbamic acid
CID 146308241
2-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethylcarbamic acid
CID 90884300
(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591350
2-(ethoxymethyl)-1-[3-(propan-2-ylideneamino)oxypropyl]imidazo[4,5-c]quinolin-4-amine
CID 58835308
1-(3-aminopropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 22344434
1-[4-(benzylamino)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 67519559
2-amino-N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-iodopropanamide
CID 146320064
tert-butyl N-[3-[[(4S)-4-amino-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxopentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591569
(NE)-N-[5-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentan-2-ylidene]hydroxylamine
CID 58869097

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate?
The IUPAC name of 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate (CID 90160716) is 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate?
The canonical SMILES for 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate is CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@@H](N)CSCCOC(C)=O.
What is the InChIKey of 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate?
The InChIKey is UYTINXSMLOLWEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-3-32-13-19-28-20-21(16-7-4-5-8-18(16)27-22(20)25)29(19)10-6-9-26-23(31)17(24)14-34-12-11-33-15(2)30/h4-5,7-8,17H,3,6,9-14,24H2,1-2H3,(H2,25,27)(H,26,31)/t17-/m0/s1.
What are the key properties of 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate?
2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate has a molecular weight of 488.61 g/mol, XLogP of 1.83, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-3-oxopropyl]sulfanylethyl acetate is sourced from PubChem (CID 90160716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).