8013-1168 Screening compound: 5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

8013-1168 Screening compound: 5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
8013-1168 Screening compound: 5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1168
5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8013-1168

Molecular Formula

C24H24Cl2N2O5 (C24 H24 Cl2 N2 O5)

Compound Name

5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

IUPAC name

5-benzyl-3-(35-dichloro-2-hydroxyphenyl)-1-(2-methylpropyl)-46-dioxo-octahydropyrrolo[34-c]pyrrole-1-carboxylic acid

SMILES

CC(C)CC(C(C1C(N2Cc3ccccc3)=O)C2=O)(C(O)=O)NC1c1cc(Cl)cc(Cl)c1O

InChI

InChI=1S/C24H24Cl2N2O5/c1-12(2)10-24(23(32)33)18-17(19(27-24)15-8-14(25)9-16(26)20(15)29)21(30)28(22(18)31)11-13-6-4-3-5-7-13/h3-9,12,17-19,27,29H,10-11H2,1-2H3,(H,32,33)

InChI Key

FNMUJZMCLRXZHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03409085

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.399

Distribution Coefficient, logD

2.081

Water Solubility, LogSw

-4.32

Polar Surface Area

86.922

Acid Dissociation Constant (pKa)

3.22

Base Dissociation Constant (pKb)

4.84

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

37.50

8013-1168 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-1168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1168?
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What is the minimum amount of 8013-1168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1168
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8013-1168 available by request