3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid

C19H30N2O7 — CID 123891808

IUPAC3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)CCn1c(O)cc(C2CCCC2)c1O
InChIInChI=1S/C19H30N2O7/c22-16(20-7-10-28-12-11-27-9-6-18(24)25)5-8-21-17(23)13-15(19(21)26)14-3-1-2-4-14/h13-14,23,26H,1-12H2,(H,20,22)(H,24,25)
InChIKeyFVIRVJHYMNJDJN-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.57
Rot. Bonds13

About 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid (PubChem CID 123891808) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
PubChem CID123891808
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Name3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)CCn1c(O)cc(C2CCCC2)c1O
InChIInChI=1S/C19H30N2O7/c22-16(20-7-10-28-12-11-27-9-6-18(24)25)5-8-21-17(23)13-15(19(21)26)14-3-1-2-4-14/h13-14,23,26H,1-12H2,(H,20,22)(H,24,25)
InChIKeyFVIRVJHYMNJDJN-UHFFFAOYSA-N
XLogP1.57
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[Methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate
CID 91389928
N-[2-[2-[2-[4-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 91588544
13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadeca-9,11-dienamide
CID 123250283
3-(3-cyclononyl-2,5-dihydroxypyrrol-1-yl)-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 123313904
3-(2,5-dihydroxy-3-propylpyrrol-1-yl)-N-[2-(3-methylbutoxy)ethyl]propanamide
CID 123398823
3-[2-[2-[3-(2,5-Dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
CID 123443469
3-[2-[2-(3-Cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid
CID 123718358
3-[2-[2-[[4-[(3-Cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
CID 123818494
10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide
CID 123978607

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid (CID 123891808) is 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCNC(=O)CCn1c(O)cc(C2CCCC2)c1O.
What is the InChIKey of 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
The InChIKey is FVIRVJHYMNJDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O7/c22-16(20-7-10-28-12-11-27-9-6-18(24)25)5-8-21-17(23)13-15(19(21)26)14-3-1-2-4-14/h13-14,23,26H,1-12H2,(H,20,22)(H,24,25).
What are the key properties of 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 1.57, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(3-cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123891808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).