(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

C35H46N4O6 — CID 53300322

IUPAC(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
SMILESO=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C35H46N4O6/c40-30-13-9-26(10-14-30)18-20-38-28(23-36-32(42)33(38)43)8-4-5-19-37-24-29(22-27-11-15-31(41)16-12-27)39(35(45)34(37)44)21-17-25-6-2-1-3-7-25/h9-16,25,28-29,40-41H,1-8,17-24H2,(H,36,42)/t28-,29-/m0/s1
InChIKeyYACRYTQLPVNULP-VMPREFPWSA-N
MW618.78 g/mol
LogP3.39
Rot. Bonds13

About (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

(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 (PubChem CID 53300322) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53300322
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Name(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
SMILESO=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C35H46N4O6/c40-30-13-9-26(10-14-30)18-20-38-28(23-36-32(42)33(38)43)8-4-5-19-37-24-29(22-27-11-15-31(41)16-12-27)39(35(45)34(37)44)21-17-25-6-2-1-3-7-25/h9-16,25,28-29,40-41H,1-8,17-24H2,(H,36,42)/t28-,29-/m0/s1
InChIKeyYACRYTQLPVNULP-VMPREFPWSA-N
XLogP3.39
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O.
What is the InChIKey of (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?
The InChIKey is YACRYTQLPVNULP-VMPREFPWSA-N. The full InChI is InChI=1S/C35H46N4O6/c40-30-13-9-26(10-14-30)18-20-38-28(23-36-32(42)33(38)43)8-4-5-19-37-24-29(22-27-11-15-31(41)16-12-27)39(35(45)34(37)44)21-17-25-6-2-1-3-7-25/h9-16,25,28-29,40-41H,1-8,17-24H2,(H,36,42)/t28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.78 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53300322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).