(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

C46H53N5O7 — CID 53300395

About (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 53300395) has the molecular formula C46H53N5O7 and a molecular weight of 787.96 g/mol. Its IUPAC name is (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
• PubChem CID: 53300395
• Molecular Formula: C46H53N5O7
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.39
• IUPAC Name: (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
• SMILES: CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C46H53N5O7/c1-2-58-42-20-14-32(15-21-42)22-24-49-39(27-35-12-18-41(53)19-13-35)31-51(46(57)45(49)56)38(26-34-10-16-40(52)17-11-34)29-48-23-6-9-36(48)30-50-37(28-47-43(54)44(50)55)25-33-7-4-3-5-8-33/h3-5,7-8,10-21,36-39,52-53H,2,6,9,22-31H2,1H3,(H,47,54)/t36-,37-,38-,39-/m0/s1
• InChIKey: ABZNSGPREFZBGO-GTKRZRNESA-N
• XLogP: 3.97
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?

The IUPAC name of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (CID 53300395) is (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

What is the SMILES notation for (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?

The canonical SMILES for (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1.

What is the InChIKey of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?

The InChIKey is ABZNSGPREFZBGO-GTKRZRNESA-N. The full InChI is InChI=1S/C46H53N5O7/c1-2-58-42-20-14-32(15-21-42)22-24-49-39(27-35-12-18-41(53)19-13-35)31-51(46(57)45(49)56)38(26-34-10-16-40(52)17-11-34)29-48-23-6-9-36(48)30-50-37(28-47-43(54)44(50)55)25-33-7-4-3-5-8-33/h3-5,7-8,10-21,36-39,52-53H,2,6,9,22-31H2,1H3,(H,47,54)/t36-,37-,38-,39-/m0/s1.

What are the key properties of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?

(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 787.96 g/mol, XLogP of 3.97, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53300395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).