(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione

C34H44N4O4 — CID 53299701

IUPAC(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
SMILESO=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O
InChIInChI=1S/C34H44N4O4/c39-31-32(40)37(21-19-26-12-4-1-5-13-26)29(23-35-31)18-10-11-20-36-25-30(22-27-14-6-2-7-15-27)38(34(42)33(36)41)24-28-16-8-3-9-17-28/h2-3,6-9,14-17,26,29-30H,1,4-5,10-13,18-25H2,(H,35,39)/t29-,30-/m0/s1
InChIKeyALPUZVHCLRNDDX-KYJUHHDHSA-N
MW572.75 g/mol
LogP3.94
Rot. Bonds12

About (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione

(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione (PubChem CID 53299701) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
PubChem CID53299701
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Name(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
SMILESO=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O
InChIInChI=1S/C34H44N4O4/c39-31-32(40)37(21-19-26-12-4-1-5-13-26)29(23-35-31)18-10-11-20-36-25-30(22-27-14-6-2-7-15-27)38(34(42)33(36)41)24-28-16-8-3-9-17-28/h2-3,6-9,14-17,26,29-30H,1,4-5,10-13,18-25H2,(H,35,39)/t29-,30-/m0/s1
InChIKeyALPUZVHCLRNDDX-KYJUHHDHSA-N
XLogP3.94
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.94
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
The IUPAC name of (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione (CID 53299701) is (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione.
What is the SMILES notation for (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
The canonical SMILES for (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione is O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O.
What is the InChIKey of (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
The InChIKey is ALPUZVHCLRNDDX-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H44N4O4/c39-31-32(40)37(21-19-26-12-4-1-5-13-26)29(23-35-31)18-10-11-20-36-25-30(22-27-14-6-2-7-15-27)38(34(42)33(36)41)24-28-16-8-3-9-17-28/h2-3,6-9,14-17,26,29-30H,1,4-5,10-13,18-25H2,(H,35,39)/t29-,30-/m0/s1.
What are the key properties of (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
(5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione has a molecular weight of 572.75 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-dibenzyl-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione is sourced from PubChem (CID 53299701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).