(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

C48H60N6O5 — CID 53304070

IUPAC(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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(OC(C)C)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1
InChIInChI=1S/C48H60N6O5/c1-37(2)59-45-21-14-39(15-22-45)16-23-47(57)54(36-42-12-19-44(20-13-42)52-30-28-51(29-31-52)38(3)56)46(34-40-8-6-5-7-9-40)48(58)53-26-24-50(25-27-53)35-41-10-17-43(18-11-41)49(4)32-33-55/h5-23,37,46,55H,24-36H2,1-4H3/b23-16+/t46-/m0/s1
InChIKeyORRSXPJROXYVKS-UJADGHHWSA-N
MW801.05 g/mol
LogP5.57
Rot. Bonds16

About (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

(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 (PubChem CID 53304070) has the molecular formula C48H60N6O5 and a molecular weight of 801.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53304070
Molecular FormulaC48H60N6O5
Molecular Weight801.05 g/mol
Exact Mass800.46
IUPAC Name(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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(OC(C)C)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1
InChIInChI=1S/C48H60N6O5/c1-37(2)59-45-21-14-39(15-22-45)16-23-47(57)54(36-42-12-19-44(20-13-42)52-30-28-51(29-31-52)38(3)56)46(34-40-8-6-5-7-9-40)48(58)53-26-24-50(25-27-53)35-41-10-17-43(18-11-41)49(4)32-33-55/h5-23,37,46,55H,24-36H2,1-4H3/b23-16+/t46-/m0/s1
InChIKeyORRSXPJROXYVKS-UJADGHHWSA-N
XLogP5.57
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 55.57
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(OC(C)C)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is ORRSXPJROXYVKS-UJADGHHWSA-N. The full InChI is InChI=1S/C48H60N6O5/c1-37(2)59-45-21-14-39(15-22-45)16-23-47(57)54(36-42-12-19-44(20-13-42)52-30-28-51(29-31-52)38(3)56)46(34-40-8-6-5-7-9-40)48(58)53-26-24-50(25-27-53)35-41-10-17-43(18-11-41)49(4)32-33-55/h5-23,37,46,55H,24-36H2,1-4H3/b23-16+/t46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 801.05 g/mol, XLogP of 5.57, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).