1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione

C27H38N4O4 — CID 53301782

IUPAC1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
SMILESO=C1NC[C@@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C27H38N4O4/c32-24-25(33)31(20-22-11-5-2-6-12-22)23(19-28-24)13-7-8-15-29-17-18-30(27(35)26(29)34)16-14-21-9-3-1-4-10-21/h1,3-4,9-10,22-23H,2,5-8,11-20H2,(H,28,32)/t23-/m1/s1
InChIKeySUTNCHGRXNHYIH-HSZRJFAPSA-N
MW482.63 g/mol
LogP1.98
Rot. Bonds10

About 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione

1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione (PubChem CID 53301782) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
PubChem CID53301782
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
SMILESO=C1NC[C@@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C27H38N4O4/c32-24-25(33)31(20-22-11-5-2-6-12-22)23(19-28-24)13-7-8-15-29-17-18-30(27(35)26(29)34)16-14-21-9-3-1-4-10-21/h1,3-4,9-10,22-23H,2,5-8,11-20H2,(H,28,32)/t23-/m1/s1
InChIKeySUTNCHGRXNHYIH-HSZRJFAPSA-N
XLogP1.98
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
CID 53301784
1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301819
(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
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659
(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
CID 53299701
(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione
CID 53299703
(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
(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281007
(5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 53301817
(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281013
(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
(3S)-4-(cyclohexylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 164689037

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione?
The IUPAC name of 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione (CID 53301782) is 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione.
What is the SMILES notation for 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione?
The canonical SMILES for 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione is O=C1NC[C@@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O.
What is the InChIKey of 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione?
The InChIKey is SUTNCHGRXNHYIH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H38N4O4/c32-24-25(33)31(20-22-11-5-2-6-12-22)23(19-28-24)13-7-8-15-29-17-18-30(27(35)26(29)34)16-14-21-9-3-1-4-10-21/h1,3-4,9-10,22-23H,2,5-8,11-20H2,(H,28,32)/t23-/m1/s1.
What are the key properties of 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione?
1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione has a molecular weight of 482.63 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione is sourced from PubChem (CID 53301782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).