(5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione

C31H40N4O5 — CID 53299710

IUPAC(5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C31H40N4O5/c1-22(2)18-26-21-33(30(39)31(40)34(26)17-15-23-11-13-27(36)14-12-23)16-7-6-10-25-19-32-28(37)29(38)35(25)20-24-8-4-3-5-9-24/h3-5,8-9,11-14,22,25-26,36H,6-7,10,15-21H2,1-2H3,(H,32,37)/t25-,26-/m0/s1
InChIKeyYZOCJUMMVIIHOM-UIOOFZCWSA-N
MW548.68 g/mol
LogP2.72
Rot. Bonds12

About (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione

(5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 53299710) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione
PubChem CID53299710
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Name(5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C31H40N4O5/c1-22(2)18-26-21-33(30(39)31(40)34(26)17-15-23-11-13-27(36)14-12-23)16-7-6-10-25-19-32-28(37)29(38)35(25)20-24-8-4-3-5-9-24/h3-5,8-9,11-14,22,25-26,36H,6-7,10,15-21H2,1-2H3,(H,32,37)/t25-,26-/m0/s1
InChIKeyYZOCJUMMVIIHOM-UIOOFZCWSA-N
XLogP2.72
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione (CID 53299710) is (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is YZOCJUMMVIIHOM-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-22(2)18-26-21-33(30(39)31(40)34(26)17-15-23-11-13-27(36)14-12-23)16-7-6-10-25-19-32-28(37)29(38)35(25)20-24-8-4-3-5-9-24/h3-5,8-9,11-14,22,25-26,36H,6-7,10,15-21H2,1-2H3,(H,32,37)/t25-,26-/m0/s1.
What are the key properties of (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione?
(5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 548.68 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-[(2S)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 53299710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).