S984-0649 Screening compound: (6aS)-N-benzyl-5-(cyclopentylcarbonyl)-N~3a~,N~3a~-dimethyltetrahydropyrrolo[3,4-c]pyrrole-2,3a(1H,3H)-dicarboxamide

S984-0649 Screening compound: (6aS)-N-benzyl-5-(cyclopentylcarbonyl)-N~3a~,N~3a~-dimethyltetrahydropyrrolo[3,4-c]pyrrole-2,3a(1H,3H)-dicarboxamide
S984-0649 Screening compound: (6aS)-N-benzyl-5-(cyclopentylcarbonyl)-N~3a~,N~3a~-dimethyltetrahydropyrrolo[3,4-c]pyrrole-2,3a(1H,3H)-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S984-0649
(6aS)-N-benzyl-5-(cyclopentylcarbonyl)-N~3a~,N~3a~-dimethyltetrahydropyrrolo[3,4-c]pyrrole-2,3a(1H,3H)-dicarboxamide

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

S984-0649

Molecular Formula

C23H32N4O3 (C23 H32 N4 O3)

Compound Name

(6aS)-N-benzyl-5-(cyclopentylcarbonyl)-N~3a~,N~3a~-dimethyltetrahydropyrrolo[3,4-c]pyrrole-2,3a(1H,3H)-dicarboxamide

IUPAC name

(3aS6aS)-N2-benzyl-5-cyclopentanecarbonyl-N3aN3a-dimethyl-octahydropyrrolo[34-c]pyrrole-23a-dicarboxamide

SMILES

CN(C)C([C@@](CN(C1)C(C2CCCC2)=O)(C2)[C@@H]1CN2C(NCc1ccccc1)=O)=O

InChI

InChI=1S/C23H32N4O3/c1-25(2)21(29)23-15-26(20(28)18-10-6-7-11-18)13-19(23)14-27(16-23)22(30)24-12-17-8-4-3-5-9-17/h3-5,8-9,18-19H,6-7,10-16H2,1-2H3,(H,24,30)/t19-,23+/m1/s1

InChI Key

MENAOOIFRZJYLE-XXBNENTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.374

Distribution Coefficient, logD

1.374

Water Solubility, LogSw

-1.94

Polar Surface Area

60.431

Acid Dissociation Constant (pKa)

14.42

Base Dissociation Constant (pKb)

7.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.87

S984-0649 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S984-0649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S984-0649?
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What is the minimum amount of S984-0649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S984-0649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S984-0649
  • 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 S984-0649 available by request