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

C46H53N5O8 — CID 53300374

IUPAC(5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESCCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C46H53N5O8/c1-2-59-42-19-11-31(12-20-42)21-23-49-38(26-34-9-17-41(54)18-10-34)30-51(46(58)45(49)57)37(25-33-7-15-40(53)16-8-33)28-48-22-3-4-35(48)29-50-36(27-47-43(55)44(50)56)24-32-5-13-39(52)14-6-32/h5-20,35-38,52-54H,2-4,21-30H2,1H3,(H,47,55)/t35-,36-,37-,38-/m0/s1
InChIKeyGTOCTWUKUJKSJD-ZQWQDMLBSA-N
MW803.96 g/mol
LogP3.67
Rot. Bonds16

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

(5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 53300374) has the molecular formula C46H53N5O8 and a molecular weight of 803.96 g/mol. Its IUPAC name is (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
PubChem CID53300374
Molecular FormulaC46H53N5O8
Molecular Weight803.96 g/mol
Exact Mass803.39
IUPAC Name(5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESCCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C46H53N5O8/c1-2-59-42-19-11-31(12-20-42)21-23-49-38(26-34-9-17-41(54)18-10-34)30-51(46(58)45(49)57)37(25-33-7-15-40(53)16-8-33)28-48-22-3-4-35(48)29-50-36(27-47-43(55)44(50)56)24-32-5-13-39(52)14-6-32/h5-20,35-38,52-54H,2-4,21-30H2,1H3,(H,47,55)/t35-,36-,37-,38-/m0/s1
InChIKeyGTOCTWUKUJKSJD-ZQWQDMLBSA-N
XLogP3.67
TPSA163.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.96
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (CID 53300374) is (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-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]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1.
What is the InChIKey of (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The InChIKey is GTOCTWUKUJKSJD-ZQWQDMLBSA-N. The full InChI is InChI=1S/C46H53N5O8/c1-2-59-42-19-11-31(12-20-42)21-23-49-38(26-34-9-17-41(54)18-10-34)30-51(46(58)45(49)57)37(25-33-7-15-40(53)16-8-33)28-48-22-3-4-35(48)29-50-36(27-47-43(55)44(50)56)24-32-5-13-39(52)14-6-32/h5-20,35-38,52-54H,2-4,21-30H2,1H3,(H,47,55)/t35-,36-,37-,38-/m0/s1.
What are the key properties of (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
(5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 803.96 g/mol, XLogP of 3.67, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-[(4-hydroxyphenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53300374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).