(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione

C16H20N4O2 — CID 132562847

IUPAC(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione
SMILESNCCCC[C@@H]1NC(=O)[C@@H](c2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C16H20N4O2/c17-8-4-3-7-13-15(21)20-14(16(22)19-13)11-9-18-12-6-2-1-5-10(11)12/h1-2,5-6,9,13-14,18H,3-4,7-8,17H2,(H,19,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyKKUGLCNPIMLAPF-UONOGXRCSA-N
MW300.36 g/mol
LogP0.95
Rot. Bonds5

About (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione

(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione (PubChem CID 132562847) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione
PubChem CID132562847
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione
SMILESNCCCC[C@@H]1NC(=O)[C@@H](c2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C16H20N4O2/c17-8-4-3-7-13-15(21)20-14(16(22)19-13)11-9-18-12-6-2-1-5-10(11)12/h1-2,5-6,9,13-14,18H,3-4,7-8,17H2,(H,19,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyKKUGLCNPIMLAPF-UONOGXRCSA-N
XLogP0.95
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
(3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-9,12,15-tribenzyl-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16664260
(3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone
CID 53356132
(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 101159873
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 10463864
(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione
CID 54467381
2-[3-(1H-indol-3-yl)pyrrolidin-2-yl]ethanamine
CID 82618895
(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
CID 129079107
2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
CID 25086982
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione (CID 132562847) is (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione is NCCCC[C@@H]1NC(=O)[C@@H](c2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione?
The InChIKey is KKUGLCNPIMLAPF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-8-4-3-7-13-15(21)20-14(16(22)19-13)11-9-18-12-6-2-1-5-10(11)12/h1-2,5-6,9,13-14,18H,3-4,7-8,17H2,(H,19,22)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione?
(3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione has a molecular weight of 300.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(4-aminobutyl)-6-(1H-indol-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 132562847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).