2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid

C26H24N2O6 — CID 136749205

IUPAC2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
SMILESO=C(O)C/N=C1\C[C@H](c2ccccc2)CC(=O)C1=C(O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H24N2O6/c29-21(11-6-12-28-25(33)18-9-4-5-10-19(18)26(28)34)24-20(27-15-23(31)32)13-17(14-22(24)30)16-7-2-1-3-8-16/h1-5,7-10,17,29H,6,11-15H2,(H,31,32)/b24-21?,27-20+/t17-/m0/s1
InChIKeyZFEFARUSNJULQY-JHWKOGMCSA-N
MW460.49 g/mol
LogP3.55
Rot. Bonds7

About 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid

2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid (PubChem CID 136749205) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
PubChem CID136749205
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
SMILESO=C(O)C/N=C1\C[C@H](c2ccccc2)CC(=O)C1=C(O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H24N2O6/c29-21(11-6-12-28-25(33)18-9-4-5-10-19(18)26(28)34)24-20(27-15-23(31)32)13-17(14-22(24)30)16-7-2-1-3-8-16/h1-5,7-10,17,29H,6,11-15H2,(H,31,32)/b24-21?,27-20+/t17-/m0/s1
InChIKeyZFEFARUSNJULQY-JHWKOGMCSA-N
XLogP3.55
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid
CID 135627391
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
3-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 135627572
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[2-[(2S,3S)-2,3-diphenylaziridin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 101049937
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90591485
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)butanamide
CID 132616176
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
The IUPAC name of 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid (CID 136749205) is 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
The canonical SMILES for 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid is O=C(O)C/N=C1\C[C@H](c2ccccc2)CC(=O)C1=C(O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
The InChIKey is ZFEFARUSNJULQY-JHWKOGMCSA-N. The full InChI is InChI=1S/C26H24N2O6/c29-21(11-6-12-28-25(33)18-9-4-5-10-19(18)26(28)34)24-20(27-15-23(31)32)13-17(14-22(24)30)16-7-2-1-3-8-16/h1-5,7-10,17,29H,6,11-15H2,(H,31,32)/b24-21?,27-20+/t17-/m0/s1.
What are the key properties of 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid is sourced from PubChem (CID 136749205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).