(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide

C26H31N3O3 — CID 25205731

IUPAC(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
SMILESC[C@@H]1CN(Cc2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)C[C@H](C)N1C
InChIInChI=1S/C26H31N3O3/c1-19-16-29(17-20(2)28(19)3)18-23-8-5-9-24(15-23)25(30)12-10-21-6-4-7-22(14-21)11-13-26(31)27-32/h4-15,19-20,32H,16-18H2,1-3H3,(H,27,31)/b12-10+,13-11+/t19-,20+
InChIKeyLJHMFIIAWUBWHG-IJKFAPBJSA-N
MW433.55 g/mol
LogP3.63
Rot. Bonds7

About (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25205731) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
PubChem CID25205731
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
SMILESC[C@@H]1CN(Cc2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)C[C@H](C)N1C
InChIInChI=1S/C26H31N3O3/c1-19-16-29(17-20(2)28(19)3)18-23-8-5-9-24(15-23)25(30)12-10-21-6-4-7-22(14-21)11-13-26(31)27-32/h4-15,19-20,32H,16-18H2,1-3H3,(H,27,31)/b12-10+,13-11+/t19-,20+
InChIKeyLJHMFIIAWUBWHG-IJKFAPBJSA-N
XLogP3.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide (CID 25205731) is (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide is C[C@@H]1CN(Cc2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)C[C@H](C)N1C.
What is the InChIKey of (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is LJHMFIIAWUBWHG-IJKFAPBJSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19-16-29(17-20(2)28(19)3)18-23-8-5-9-24(15-23)25(30)12-10-21-6-4-7-22(14-21)11-13-26(31)27-32/h4-15,19-20,32H,16-18H2,1-3H3,(H,27,31)/b12-10+,13-11+/t19-,20+.
What are the key properties of (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25205731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).