4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid

C55H73N9O12S5 — CID 162067981

IUPAC4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid
SMILESCC(S)CCC(=O)O.CCOCc1nc2c(NC(=O)OCCSSC(C)CCC(=O)O)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(=O)OCCSSc3ccccn3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C25H29N5O4S2.C25H34N4O6S2.C5H10O2S/c1-4-33-15-19-28-21-22(30(19)16-25(2,3)32)17-9-5-6-10-18(17)27-23(21)29-24(31)34-13-14-35-36-20-11-7-8-12-26-20;1-5-34-14-19-27-21-22(29(19)15-25(3,4)33)17-8-6-7-9-18(17)26-23(21)28-24(32)35-12-13-36-37-16(2)10-11-20(30)31;1-4(8)2-3-5(6)7/h5-12,32H,4,13-16H2,1-3H3,(H,27,29,31);6-9,16,33H,5,10-15H2,1-4H3,(H,30,31)(H,26,28,32);4,8H,2-3H2,1H3,(H,6,7)
InChIKeyZARYCOAXCWCJCW-UHFFFAOYSA-N
MW1212.57 g/mol
LogP11.52
Rot. Bonds28

About 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid

4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid (PubChem CID 162067981) has the molecular formula C55H73N9O12S5 and a molecular weight of 1212.57 g/mol. Its IUPAC name is 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid
PubChem CID162067981
Molecular FormulaC55H73N9O12S5
Molecular Weight1212.57 g/mol
Exact Mass1211.40
IUPAC Name4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid
SMILESCC(S)CCC(=O)O.CCOCc1nc2c(NC(=O)OCCSSC(C)CCC(=O)O)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(=O)OCCSSc3ccccn3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C25H29N5O4S2.C25H34N4O6S2.C5H10O2S/c1-4-33-15-19-28-21-22(30(19)16-25(2,3)32)17-9-5-6-10-18(17)27-23(21)29-24(31)34-13-14-35-36-20-11-7-8-12-26-20;1-5-34-14-19-27-21-22(29(19)15-25(3,4)33)17-8-6-7-9-18(17)26-23(21)28-24(32)35-12-13-36-37-16(2)10-11-20(30)31;1-4(8)2-3-5(6)7/h5-12,32H,4,13-16H2,1-3H3,(H,27,29,31);6-9,16,33H,5,10-15H2,1-4H3,(H,30,31)(H,26,28,32);4,8H,2-3H2,1H3,(H,6,7)
InChIKeyZARYCOAXCWCJCW-UHFFFAOYSA-N
XLogP11.52
TPSA284.49 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001212.57
LogP ≤ 511.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid?
The IUPAC name of 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid (CID 162067981) is 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid.
What is the SMILES notation for 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid?
The canonical SMILES for 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid is CC(S)CCC(=O)O.CCOCc1nc2c(NC(=O)OCCSSC(C)CCC(=O)O)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(=O)OCCSSc3ccccn3)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid?
The InChIKey is ZARYCOAXCWCJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S2.C25H34N4O6S2.C5H10O2S/c1-4-33-15-19-28-21-22(30(19)16-25(2,3)32)17-9-5-6-10-18(17)27-23(21)29-24(31)34-13-14-35-36-20-11-7-8-12-26-20;1-5-34-14-19-27-21-22(29(19)15-25(3,4)33)17-8-6-7-9-18(17)26-23(21)28-24(32)35-12-13-36-37-16(2)10-11-20(30)31;1-4(8)2-3-5(6)7/h5-12,32H,4,13-16H2,1-3H3,(H,27,29,31);6-9,16,33H,5,10-15H2,1-4H3,(H,30,31)(H,26,28,32);4,8H,2-3H2,1H3,(H,6,7).
What are the key properties of 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid?
4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid has a molecular weight of 1212.57 g/mol, XLogP of 11.52, 28 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyldisulfanyl]pentanoic acid;2-(pyridin-2-yldisulfanyl)ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;4-sulfanylpentanoic acid is sourced from PubChem (CID 162067981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).