(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

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 CID: 53304070
• Molecular Formula: C48H60N6O5
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.46
• 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
• SMILES: 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
• InChI: 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
• InChIKey: ORRSXPJROXYVKS-UJADGHHWSA-N
• XLogP: 5.57
• TPSA: 100.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

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).