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

C46H56N6O6S — CID 141390280

IUPACN-[[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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(S(C)(=O)=O)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1
InChIInChI=1S/C46H56N6O6S/c1-36(54)49-27-29-50(30-28-49)42-18-11-40(12-19-42)35-52(45(55)22-15-37-13-20-43(21-14-37)59(3,57)58)44(33-38-7-5-4-6-8-38)46(56)51-25-23-48(24-26-51)34-39-9-16-41(17-10-39)47(2)31-32-53/h4-22,44,53H,23-35H2,1-3H3/t44-/m0/s1
InChIKeyHUKTXWJQSIOMOD-SJARJILFSA-N
MW821.06 g/mol
LogP4.18
Rot. Bonds15

About 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

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 (PubChem CID 141390280) has the molecular formula C46H56N6O6S and a molecular weight of 821.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID141390280
Molecular FormulaC46H56N6O6S
Molecular Weight821.06 g/mol
Exact Mass820.40
IUPAC NameN-[[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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(S(C)(=O)=O)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1
InChIInChI=1S/C46H56N6O6S/c1-36(54)49-27-29-50(30-28-49)42-18-11-40(12-19-42)35-52(45(55)22-15-37-13-20-43(21-14-37)59(3,57)58)44(33-38-7-5-4-6-8-38)46(56)51-25-23-48(24-26-51)34-39-9-16-41(17-10-39)47(2)31-32-53/h4-22,44,53H,23-35H2,1-3H3/t44-/m0/s1
InChIKeyHUKTXWJQSIOMOD-SJARJILFSA-N
XLogP4.18
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.06
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(S(C)(=O)=O)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is HUKTXWJQSIOMOD-SJARJILFSA-N. The full InChI is InChI=1S/C46H56N6O6S/c1-36(54)49-27-29-50(30-28-49)42-18-11-40(12-19-42)35-52(45(55)22-15-37-13-20-43(21-14-37)59(3,57)58)44(33-38-7-5-4-6-8-38)46(56)51-25-23-48(24-26-51)34-39-9-16-41(17-10-39)47(2)31-32-53/h4-22,44,53H,23-35H2,1-3H3/t44-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 821.06 g/mol, XLogP of 4.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141390280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).