CAS 20829-55-4 | 2,5-Piperazinedione, 3,6-bis(1H-indol-3-ylmethyl)-, (3S,6S)- | CAS Number 20829-55-4

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20829-55-4 | 2,5-Piperazinedione, 3,6-bis(1H-indol-3-ylmethyl)-, (3S,6S)-

CAS No: 20829-55-4 Catalog No: AG002JMG MDL No:MFCD00237621

Product Description

Catalog Number:

AG002JMG

Chemical Name:

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

CAS Number:

20829-55-4

Molecular Formula:

C22H20N4O2

Molecular Weight:

372.4198

MDL Number:

MFCD00237621

IUPAC Name:

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

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

InChI Key:

DNHODRZUCGXYKU-PMACEKPBSA-N

SMILES:

O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@H]1Cc1c[nH]c2c1cccc2

Properties

Complexity:

559

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

372.159g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

372.428g/mol

Monoisotopic Mass:

372.159g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

89.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.9

Literature

Title	Journal
Prenylation at the indole ring leads to a significant increase of cytotoxicity of tryptophan-containing cyclic dipeptides.	Bioorganic & medicinal chemistry letters 20120615
QSAR study on permeability of hydrophobic compounds with artificial membranes.	Bioorganic & medicinal chemistry 20070601
Synthesis of a small library of diketopiperazines as potential inhibitors of calpain.	Bioorganic & medicinal chemistry letters 20050615