3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide

C19H34N2O5S2 — CID 90797268

IUPAC3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
SMILESCSc1cc(O)n(CC(C)(C)OCCC(C)(C)OCCC(=O)NCCS)c1O
InChIInChI=1S/C19H34N2O5S2/c1-18(2,25-9-6-15(22)20-8-11-27)7-10-26-19(3,4)13-21-16(23)12-14(28-5)17(21)24/h12,23-24,27H,6-11,13H2,1-5H3,(H,20,22)
InChIKeyCESQFVXMPZMYOD-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.04
Rot. Bonds13

About 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide

3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide (PubChem CID 90797268) has the molecular formula C19H34N2O5S2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
PubChem CID90797268
Molecular FormulaC19H34N2O5S2
Molecular Weight434.62 g/mol
Exact Mass434.19
IUPAC Name3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
SMILESCSc1cc(O)n(CC(C)(C)OCCC(C)(C)OCCC(=O)NCCS)c1O
InChIInChI=1S/C19H34N2O5S2/c1-18(2,25-9-6-15(22)20-8-11-27)7-10-26-19(3,4)13-21-16(23)12-14(28-5)17(21)24/h12,23-24,27H,6-11,13H2,1-5H3,(H,20,22)
InChIKeyCESQFVXMPZMYOD-UHFFFAOYSA-N
XLogP3.04
TPSA92.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide (CID 90797268) is 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide is CSc1cc(O)n(CC(C)(C)OCCC(C)(C)OCCC(=O)NCCS)c1O.
What is the InChIKey of 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide?
The InChIKey is CESQFVXMPZMYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5S2/c1-18(2,25-9-6-15(22)20-8-11-27)7-10-26-19(3,4)13-21-16(23)12-14(28-5)17(21)24/h12,23-24,27H,6-11,13H2,1-5H3,(H,20,22).
What are the key properties of 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide?
3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide has a molecular weight of 434.62 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 90797268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).