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

C12H18N4O2 — CID 6453155

IUPAC(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C12H18N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyQYFSHTYKVAOVJM-UWVGGRQHSA-N
MW250.30 g/mol
LogP-0.02
Rot. Bonds4

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

(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 6453155) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID6453155
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C12H18N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyQYFSHTYKVAOVJM-UWVGGRQHSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 6453155) is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is QYFSHTYKVAOVJM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)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-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 6453155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).