(E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid

C26H45N3O3 — CID 122367791

IUPAC(E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C26H45N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-20-22-29(24)23-21-28-25(30)18-19-26(31)32/h9-10,18-19H,2-8,11-17,20-23H2,1H3,(H,28,30)(H,31,32)/b10-9+,19-18+
InChIKeyGBGKDEYXDYCXIB-KONNGCMJSA-N
MW447.66 g/mol
LogP5.49
Rot. Bonds20

About (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 122367791) has the molecular formula C26H45N3O3 and a molecular weight of 447.66 g/mol. Its IUPAC name is (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid
PubChem CID122367791
Molecular FormulaC26H45N3O3
Molecular Weight447.66 g/mol
Exact Mass447.35
IUPAC Name(E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C26H45N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-20-22-29(24)23-21-28-25(30)18-19-26(31)32/h9-10,18-19H,2-8,11-17,20-23H2,1H3,(H,28,30)(H,31,32)/b10-9+,19-18+
InChIKeyGBGKDEYXDYCXIB-KONNGCMJSA-N
XLogP5.49
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 161246813
(Z)-N-[2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide;hydrochloride
CID 173219048
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 3023578
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane
CID 158731503
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid (CID 122367791) is (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is GBGKDEYXDYCXIB-KONNGCMJSA-N. The full InChI is InChI=1S/C26H45N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-20-22-29(24)23-21-28-25(30)18-19-26(31)32/h9-10,18-19H,2-8,11-17,20-23H2,1H3,(H,28,30)(H,31,32)/b10-9+,19-18+.
What are the key properties of (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 447.66 g/mol, XLogP of 5.49, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122367791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).