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

C27H32N4O5 — CID 53301819

IUPAC1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
SMILESO=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H32N4O5/c32-23-11-9-20(10-12-23)13-15-30-17-16-29(26(35)27(30)36)14-5-4-8-22-18-28-24(33)25(34)31(22)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,32H,4-5,8,13-19H2,(H,28,33)/t22-/m1/s1
InChIKeyGSAMQKRNDJPKMM-JOCHJYFZSA-N
MW492.58 g/mol
LogP1.30
Rot. Bonds10

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

1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione (PubChem CID 53301819) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
PubChem CID53301819
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
SMILESO=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H32N4O5/c32-23-11-9-20(10-12-23)13-15-30-17-16-29(26(35)27(30)36)14-5-4-8-22-18-28-24(33)25(34)31(22)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,32H,4-5,8,13-19H2,(H,28,33)/t22-/m1/s1
InChIKeyGSAMQKRNDJPKMM-JOCHJYFZSA-N
XLogP1.30
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.30
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'}

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Related Compounds

(5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 53301817
(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
(5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301749
1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
CID 53301782
(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53300331
(5S)-4-(2-cyclohexylethyl)-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 53300322
(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
CID 53299701
(5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53301755
1-[2-(3-fluorophenyl)ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 73319655
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
CID 73319651
7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione
CID 101155739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione?
The IUPAC name of 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione (CID 53301819) is 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione?
The canonical SMILES for 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione is O=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione?
The InChIKey is GSAMQKRNDJPKMM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N4O5/c32-23-11-9-20(10-12-23)13-15-30-17-16-29(26(35)27(30)36)14-5-4-8-22-18-28-24(33)25(34)31(22)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,32H,4-5,8,13-19H2,(H,28,33)/t22-/m1/s1.
What are the key properties of 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione?
1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione has a molecular weight of 492.58 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione is sourced from PubChem (CID 53301819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).