(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride

C12H26Cl2N4O2 — CID 175673132

IUPAC(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C12H24N4O2.2ClH/c13-7-3-1-5-9-11(17)16-10(12(18)15-9)6-2-4-8-14;;/h9-10H,1-8,13-14H2,(H,15,18)(H,16,17);2*1H/t9-,10-;;/m0../s1
InChIKeyYTCZRLISNWQEPT-BZDVOYDHSA-N
MW329.27 g/mol
LogP0.07
Rot. Bonds8

About (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride

(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride (PubChem CID 175673132) has the molecular formula C12H26Cl2N4O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
PubChem CID175673132
Molecular FormulaC12H26Cl2N4O2
Molecular Weight329.27 g/mol
Exact Mass328.14
IUPAC Name(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C12H24N4O2.2ClH/c13-7-3-1-5-9-11(17)16-10(12(18)15-9)6-2-4-8-14;;/h9-10H,1-8,13-14H2,(H,15,18)(H,16,17);2*1H/t9-,10-;;/m0../s1
InChIKeyYTCZRLISNWQEPT-BZDVOYDHSA-N
XLogP0.07
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102389498
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
CID 12071938
5-(5-aminopentyl)-2-sulfanylideneimidazolidin-4-one
CID 88519630
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
(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
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 11497863
(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
3,6-bis(3-iodopropyl)piperazine-2,5-dione
CID 89339167
(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione
CID 132562847

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride?
The IUPAC name of (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride (CID 175673132) is (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride.
What is the SMILES notation for (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride?
The canonical SMILES for (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride is Cl.Cl.NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride?
The InChIKey is YTCZRLISNWQEPT-BZDVOYDHSA-N. The full InChI is InChI=1S/C12H24N4O2.2ClH/c13-7-3-1-5-9-11(17)16-10(12(18)15-9)6-2-4-8-14;;/h9-10H,1-8,13-14H2,(H,15,18)(H,16,17);2*1H/t9-,10-;;/m0../s1.
What are the key properties of (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride?
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride has a molecular weight of 329.27 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride is sourced from PubChem (CID 175673132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).