(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid

C26H36N2O5 — CID 142249709

IUPAC(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
SMILESC=C/C=C\C=C(/C)O[C@@](C)(Cc1ccc(OCC[C@H]2CN(C(C)C)C(=O)N2C)cc1)C(=O)O
InChIInChI=1S/C26H36N2O5/c1-7-8-9-10-20(4)33-26(5,24(29)30)17-21-11-13-23(14-12-21)32-16-15-22-18-28(19(2)3)25(31)27(22)6/h7-14,19,22H,1,15-18H2,2-6H3,(H,29,30)/b9-8-,20-10+/t22-,26-/m0/s1
InChIKeyCPSJUDBEWXHZTD-UFCKRSEBSA-N
MW456.58 g/mol
LogP4.65
Rot. Bonds12

About (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 142249709) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID142249709
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
SMILESC=C/C=C\C=C(/C)O[C@@](C)(Cc1ccc(OCC[C@H]2CN(C(C)C)C(=O)N2C)cc1)C(=O)O
InChIInChI=1S/C26H36N2O5/c1-7-8-9-10-20(4)33-26(5,24(29)30)17-21-11-13-23(14-12-21)32-16-15-22-18-28(19(2)3)25(31)27(22)6/h7-14,19,22H,1,15-18H2,2-6H3,(H,29,30)/b9-8-,20-10+/t22-,26-/m0/s1
InChIKeyCPSJUDBEWXHZTD-UFCKRSEBSA-N
XLogP4.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid (CID 142249709) is (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid is C=C/C=C\C=C(/C)O[C@@](C)(Cc1ccc(OCC[C@H]2CN(C(C)C)C(=O)N2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is CPSJUDBEWXHZTD-UFCKRSEBSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-7-8-9-10-20(4)33-26(5,24(29)30)17-21-11-13-23(14-12-21)32-16-15-22-18-28(19(2)3)25(31)27(22)6/h7-14,19,22H,1,15-18H2,2-6H3,(H,29,30)/b9-8-,20-10+/t22-,26-/m0/s1.
What are the key properties of (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 456.58 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-methyl-3-[4-[2-[(4S)-3-methyl-2-oxo-1-propan-2-ylimidazolidin-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 142249709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).