(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

C17H17N5O2 — CID 38350818

IUPAC(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/t14-,15+/m0/s1
InChIKeyYNHVZXATNGMVNC-LSDHHAIUSA-N
MW323.36 g/mol
LogP0.66
Rot. Bonds4

About (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 38350818) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID38350818
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/t14-,15+/m0/s1
InChIKeyYNHVZXATNGMVNC-LSDHHAIUSA-N
XLogP0.66
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 75614467
(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71600055
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
CID 102308600
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 10818795
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(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
(3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 25082600
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
CID 167927830
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 38350818) is (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is YNHVZXATNGMVNC-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 323.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 38350818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).