C229-0598 Screening compound: 1-benzyl-5-(4-fluorophenyl)-4,6-dioxo-3-(thiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

C229-0598 Screening compound: 1-benzyl-5-(4-fluorophenyl)-4,6-dioxo-3-(thiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
C229-0598 Screening compound: 1-benzyl-5-(4-fluorophenyl)-4,6-dioxo-3-(thiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C229-0598
1-benzyl-5-(4-fluorophenyl)-4,6-dioxo-3-(thiophen-2-yl)-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

C229-0598

Molecular Formula

C24H19FN2O4S (C24 H19 FN2 O4 S)

Compound Name

1-benzyl-5-(4-fluorophenyl)-4,6-dioxo-3-(thiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

IUPAC name

1-benzyl-5-(4-fluorophenyl)-46-dioxo-3-(thiophen-2-yl)-octahydropyrrolo[34-c]pyrrole-1-carboxylic acid

SMILES

OC(C(Cc1ccccc1)(C(C1C(N2c(cc3)ccc3F)=O)C2=O)NC1c1cccs1)=O

InChI

InChI=1S/C24H19FN2O4S/c25-15-8-10-16(11-9-15)27-21(28)18-19(22(27)29)24(23(30)31,13-14-5-2-1-3-6-14)26-20(18)17-7-4-12-32-17/h1-12,18-20,26H,13H2,(H,30,31)

InChI Key

JRNBNMRYNLSIQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14733722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.559

Distribution Coefficient, logD

0.160

Water Solubility, LogSw

-2.81

Polar Surface Area

71.578

Acid Dissociation Constant (pKa)

3.13

Base Dissociation Constant (pKb)

4.67

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

20.83

C229-0598 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C229-0598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C229-0598?
Check Price and Availability of C229-0598, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C229-0598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C229-0598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C229-0598
  • 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 C229-0598 available by request