6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

C22H36N2O10 — CID 155286869

IUPAC6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCOCCOCCOCCOCCOCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H36N2O10/c1-30-10-11-32-14-15-34-17-16-33-13-12-31-9-7-19(25)23-18(22(28)29)4-2-3-8-24-20(26)5-6-21(24)27/h5-6,18H,2-4,7-17H2,1H3,(H,23,25)(H,28,29)
InChIKeyUFXSYANLQIWYJM-UHFFFAOYSA-N
MW488.53 g/mol
LogP-0.25
Rot. Bonds22

About 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 155286869) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
PubChem CID155286869
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCOCCOCCOCCOCCOCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H36N2O10/c1-30-10-11-32-14-15-34-17-16-33-13-12-31-9-7-19(25)23-18(22(28)29)4-2-3-8-24-20(26)5-6-21(24)27/h5-6,18H,2-4,7-17H2,1H3,(H,23,25)(H,28,29)
InChIKeyUFXSYANLQIWYJM-UHFFFAOYSA-N
XLogP-0.25
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide
CID 171802079
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-oxo-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]ethyl]hexanamide
CID 171802235
3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 163282816
18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid
CID 164801996
2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 155040018
3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-ethylpropanamide
CID 144940675
(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 171782496
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 155286869) is 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is COCCOCCOCCOCCOCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is UFXSYANLQIWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O10/c1-30-10-11-32-14-15-34-17-16-33-13-12-31-9-7-19(25)23-18(22(28)29)4-2-3-8-24-20(26)5-6-21(24)27/h5-6,18H,2-4,7-17H2,1H3,(H,23,25)(H,28,29).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 488.53 g/mol, XLogP of -0.25, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 155286869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).