(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione

C12H18N4O2 — CID 131941712

IUPAC(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C12H18N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t7-,9-,10-/m0/s1
InChIKeyICLFFIOYIMUCQV-HGNGGELXSA-N
MW250.30 g/mol
LogP-0.02
Rot. Bonds4

About (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione

(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione (PubChem CID 131941712) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
PubChem CID131941712
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C12H18N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t7-,9-,10-/m0/s1
InChIKeyICLFFIOYIMUCQV-HGNGGELXSA-N
XLogP-0.02
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 177381681
(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 135083948
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(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
(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(1R,8S,11R,17S,20R,23S)-23-[(2R)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(naphthalen-2-ylmethyl)-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 56661306
2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
CID 18446205
(1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone
CID 177415869

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione (CID 131941712) is (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
The InChIKey is ICLFFIOYIMUCQV-HGNGGELXSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t7-,9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione has a molecular weight of 250.30 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 131941712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).