2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane

C25H42N2O8 — CID 162284245

IUPAC2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane
SMILESC=C(C)C1CC(=O)N(CCC(=O)CCCOCCOCCC(=O)NC(C(=O)O)C(C)C)C1=O.CC
InChIInChI=1S/C23H36N2O8.C2H6/c1-15(2)18-14-20(28)25(22(18)29)9-7-17(26)6-5-10-32-12-13-33-11-8-19(27)24-21(16(3)4)23(30)31;1-2/h16,18,21H,1,5-14H2,2-4H3,(H,24,27)(H,30,31);1-2H3
InChIKeyCUHNZUFKCBXHLU-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.35
Rot. Bonds17

About 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane

2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane (PubChem CID 162284245) has the molecular formula C25H42N2O8 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane.

Molecular Properties

Compound Name2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane
PubChem CID162284245
Molecular FormulaC25H42N2O8
Molecular Weight498.62 g/mol
Exact Mass498.29
IUPAC Name2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane
SMILESC=C(C)C1CC(=O)N(CCC(=O)CCCOCCOCCC(=O)NC(C(=O)O)C(C)C)C1=O.CC
InChIInChI=1S/C23H36N2O8.C2H6/c1-15(2)18-14-20(28)25(22(18)29)9-7-17(26)6-5-10-32-12-13-33-11-8-19(27)24-21(16(3)4)23(30)31;1-2/h16,18,21H,1,5-14H2,2-4H3,(H,24,27)(H,30,31);1-2H3
InChIKeyCUHNZUFKCBXHLU-UHFFFAOYSA-N
XLogP2.35
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 156842258
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 170724310
2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
CID 58143581
(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
CID 144981797
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 178056500
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
12-(3-methyl-2,5-dioxopyrrolidin-1-yl)-10-oxo-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]dodecanamide
CID 58143532
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 122549274
CID 58241713
CID 58241713
(2R)-2-[4-(2,5-dioxoimidazolidin-1-yl)butanoylamino]-3-methylbutanoic acid
CID 119369325
N-[(5R)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]-3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 167680527

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane?
The IUPAC name of 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane (CID 162284245) is 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane.
What is the SMILES notation for 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane?
The canonical SMILES for 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane is C=C(C)C1CC(=O)N(CCC(=O)CCCOCCOCCC(=O)NC(C(=O)O)C(C)C)C1=O.CC.
What is the InChIKey of 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane?
The InChIKey is CUHNZUFKCBXHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O8.C2H6/c1-15(2)18-14-20(28)25(22(18)29)9-7-17(26)6-5-10-32-12-13-33-11-8-19(27)24-21(16(3)4)23(30)31;1-2/h16,18,21H,1,5-14H2,2-4H3,(H,24,27)(H,30,31);1-2H3.
What are the key properties of 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane?
2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane has a molecular weight of 498.62 g/mol, XLogP of 2.35, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane is sourced from PubChem (CID 162284245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).