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

• ChemBase ID: 204424
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: N1C(=O)[C@@H](NC(=O)[C@@H]1Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@H]1Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1
• InChIKey: DNHODRZUCGXYKU-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
• IUPAC Traditional name: (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164260334
• PubChem CID: 7091706

CALCULATED PROPERTIES

• Acid pKa: 11.16033
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.4371378
• LogD (pH = 7.4): 2.4370718
• Log P: 2.4371388
• Molar Refractivity: 106.0058 cm^3
• Polarizability: 43.09609 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds