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

C26H42N4O4 — CID 53301784

IUPAC1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
SMILESO=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C26H42N4O4/c31-23-24(32)30(19-21-11-5-2-6-12-21)22(17-27-23)13-7-8-14-28-15-16-29(26(34)25(28)33)18-20-9-3-1-4-10-20/h20-22H,1-19H2,(H,27,31)/t22-/m1/s1
InChIKeyABTCHBOOTPHOFH-JOCHJYFZSA-N
MW474.65 g/mol
LogP2.32
Rot. Bonds9

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

1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione (PubChem CID 53301784) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
PubChem CID53301784
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione
SMILESO=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C26H42N4O4/c31-23-24(32)30(19-21-11-5-2-6-12-21)22(17-27-23)13-7-8-14-28-15-16-29(26(34)25(28)33)18-20-9-3-1-4-10-20/h20-22H,1-19H2,(H,27,31)/t22-/m1/s1
InChIKeyABTCHBOOTPHOFH-JOCHJYFZSA-N
XLogP2.32
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 52.32
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 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
The IUPAC name of 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione (CID 53301784) is 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
The canonical SMILES for 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione is O=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O.
What is the InChIKey of 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
The InChIKey is ABTCHBOOTPHOFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H42N4O4/c31-23-24(32)30(19-21-11-5-2-6-12-21)22(17-27-23)13-7-8-14-28-15-16-29(26(34)25(28)33)18-20-9-3-1-4-10-20/h20-22H,1-19H2,(H,27,31)/t22-/m1/s1.
What are the key properties of 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione?
1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione has a molecular weight of 474.65 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]piperazine-2,3-dione is sourced from PubChem (CID 53301784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).