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

C17H17N5O2 — CID 102308600

IUPAC(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
InChIInChI=1S/C17H17N5O2/c23-16-14(6-11-5-10-3-1-2-4-13(10)20-11)21-17(24)15(22-16)7-12-8-18-9-19-12/h1-5,8-9,14-15,20H,6-7H2,(H,18,19)(H,21,24)(H,22,23)/t14-,15-/m0/s1
InChIKeyCUJPKWWZTNKVLH-GJZGRUSLSA-N
MW323.36 g/mol
LogP0.66
Rot. Bonds4

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

(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione (PubChem CID 102308600) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
PubChem CID102308600
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
InChIInChI=1S/C17H17N5O2/c23-16-14(6-11-5-10-3-1-2-4-13(10)20-11)21-17(24)15(22-16)7-12-8-18-9-19-12/h1-5,8-9,14-15,20H,6-7H2,(H,18,19)(H,21,24)(H,22,23)/t14-,15-/m0/s1
InChIKeyCUJPKWWZTNKVLH-GJZGRUSLSA-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

(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
CID 5323610
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
(4S)-4-(1H-indol-2-ylmethyl)-1,3-oxazolidine-2,5-dione
CID 58281045
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
(3R)-3-(1H-indol-2-ylmethyl)piperazine-2,6-dione
CID 177371446
3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 22297991
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11087822
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-(1H-indol-2-yl)ethyl]propanamide
CID 146440140
6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 163103698

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione (CID 102308600) is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione is O=C1N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1.
What is the InChIKey of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is CUJPKWWZTNKVLH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-16-14(6-11-5-10-3-1-2-4-13(10)20-11)21-17(24)15(22-16)7-12-8-18-9-19-12/h1-5,8-9,14-15,20H,6-7H2,(H,18,19)(H,21,24)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione?
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-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 (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 102308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).