3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

C47H57N7O5 — CID 67324683

IUPAC3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(N(C)CCO)cc3)CC2)cc1
InChIInChI=1S/C47H57N7O5/c1-36(56)48-42-16-9-38(10-17-42)15-22-46(58)54(35-41-13-20-44(21-14-41)52-29-27-51(28-30-52)37(2)57)45(33-39-7-5-4-6-8-39)47(59)53-25-23-50(24-26-53)34-40-11-18-43(19-12-40)49(3)31-32-55/h4-22,45,55H,23-35H2,1-3H3,(H,48,56)/t45-/m0/s1
InChIKeyFXLFRFFTKFJIEF-GWHBCOKCSA-N
MW800.02 g/mol
LogP4.74
Rot. Bonds15

About 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 67324683) has the molecular formula C47H57N7O5 and a molecular weight of 800.02 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
PubChem CID67324683
Molecular FormulaC47H57N7O5
Molecular Weight800.02 g/mol
Exact Mass799.44
IUPAC Name3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(N(C)CCO)cc3)CC2)cc1
InChIInChI=1S/C47H57N7O5/c1-36(56)48-42-16-9-38(10-17-42)15-22-46(58)54(35-41-13-20-44(21-14-41)52-29-27-51(28-30-52)37(2)57)45(33-39-7-5-4-6-8-39)47(59)53-25-23-50(24-26-53)34-40-11-18-43(19-12-40)49(3)31-32-55/h4-22,45,55H,23-35H2,1-3H3,(H,48,56)/t45-/m0/s1
InChIKeyFXLFRFFTKFJIEF-GWHBCOKCSA-N
XLogP4.74
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.02
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 67323877
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 67323767
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 141390280
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 53304070
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propoxyphenyl)prop-2-enamide
CID 53304069
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 67323284
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 53303021
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propoxyphenyl)prop-2-enamide
CID 67323971
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67324765
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 53303422
N-benzyl-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91142852
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67384914

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (CID 67324683) is 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(N(C)CCO)cc3)CC2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is FXLFRFFTKFJIEF-GWHBCOKCSA-N. The full InChI is InChI=1S/C47H57N7O5/c1-36(56)48-42-16-9-38(10-17-42)15-22-46(58)54(35-41-13-20-44(21-14-41)52-29-27-51(28-30-52)37(2)57)45(33-39-7-5-4-6-8-39)47(59)53-25-23-50(24-26-53)34-40-11-18-43(19-12-40)49(3)31-32-55/h4-22,45,55H,23-35H2,1-3H3,(H,48,56)/t45-/m0/s1.
What are the key properties of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 800.02 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 67324683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).