(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione

C16H18N4O2 — CID 11087822

IUPAC(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
SMILESC[C@@]1(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C16H18N4O2/c1-16(8-11-5-3-2-4-6-11)15(22)19-13(14(21)20-16)7-12-9-17-10-18-12/h2-6,9-10,13H,7-8H2,1H3,(H,17,18)(H,19,22)(H,20,21)/t13-,16-/m0/s1
InChIKeyCHFYPXPAMAQQEH-BBRMVZONSA-N
MW298.35 g/mol
LogP0.57
Rot. Bonds4

About (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione

(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione (PubChem CID 11087822) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
PubChem CID11087822
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
SMILESC[C@@]1(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C16H18N4O2/c1-16(8-11-5-3-2-4-6-11)15(22)19-13(14(21)20-16)7-12-9-17-10-18-12/h2-6,9-10,13H,7-8H2,1H3,(H,17,18)(H,19,22)(H,20,21)/t13-,16-/m0/s1
InChIKeyCHFYPXPAMAQQEH-BBRMVZONSA-N
XLogP0.57
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
CID 5323610
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
CID 102308600
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(5R)-3-[(1S)-1,2-diphenylethyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120618
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916
3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 22297991
(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-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid
CID 11439318

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione (CID 11087822) is (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione is C[C@@]1(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is CHFYPXPAMAQQEH-BBRMVZONSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-16(8-11-5-3-2-4-6-11)15(22)19-13(14(21)20-16)7-12-9-17-10-18-12/h2-6,9-10,13H,7-8H2,1H3,(H,17,18)(H,19,22)(H,20,21)/t13-,16-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione?
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 298.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 11087822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).