(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione

C13H24N2O2 — CID 157372479

IUPAC(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
SMILESCCCCC[C@H]1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C13H24N2O2/c1-4-5-6-7-10-12(16)15-11(8-9(2)3)13(17)14-10/h9-11H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-,11+/m1/s1
InChIKeyXCSINARFDVHXKA-MNOVXSKESA-N
MW240.35 g/mol
LogP1.60
Rot. Bonds6

About (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione

(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione (PubChem CID 157372479) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
PubChem CID157372479
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
SMILESCCCCC[C@H]1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C13H24N2O2/c1-4-5-6-7-10-12(16)15-11(8-9(2)3)13(17)14-10/h9-11H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-,11+/m1/s1
InChIKeyXCSINARFDVHXKA-MNOVXSKESA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 139700048
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 163160835
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 162908531
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 57400085
1-hexyl-3-(2-methylpropyl)-6-propylpiperazine-2,5-dione
CID 64900959
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione (CID 157372479) is (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione is CCCCC[C@H]1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione?
The InChIKey is XCSINARFDVHXKA-MNOVXSKESA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-5-6-7-10-12(16)15-11(8-9(2)3)13(17)14-10/h9-11H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione?
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione has a molecular weight of 240.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione is sourced from PubChem (CID 157372479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).