S596-0074 Screening compound: (2S,4R)-1-[1-(2-cyclopentylacetyl)-4-piperidyl]-4-hydroxy-N~2~-(3-methoxybenzyl)tetrahydro-1H-pyrrole-2-carboxamide

S596-0074 Screening compound: (2S,4R)-1-[1-(2-cyclopentylacetyl)-4-piperidyl]-4-hydroxy-N~2~-(3-methoxybenzyl)tetrahydro-1H-pyrrole-2-carboxamide
S596-0074 Screening compound: (2S,4R)-1-[1-(2-cyclopentylacetyl)-4-piperidyl]-4-hydroxy-N~2~-(3-methoxybenzyl)tetrahydro-1H-pyrrole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S596-0074
(2S,4R)-1-[1-(2-cyclopentylacetyl)-4-piperidyl]-4-hydroxy-N~2~-(3-methoxybenzyl)tetrahydro-1H-pyrrole-2-carboxamide

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

S596-0074

Molecular Formula

C25H37N3O4 (C25 H37 N3 O4)

Compound Name

(2S,4R)-1-[1-(2-cyclopentylacetyl)-4-piperidyl]-4-hydroxy-N~2~-(3-methoxybenzyl)tetrahydro-1H-pyrrole-2-carboxamide

IUPAC name

(2S4R)-1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

SMILES

COc1cccc(CNC([C@H](C[C@H](C2)O)N2C(CC2)CCN2C(CC2CCCC2)=O)=O)c1

InChI

InChI=1S/C25H37N3O4/c1-32-22-8-4-7-19(13-22)16-26-25(31)23-15-21(29)17-28(23)20-9-11-27(12-10-20)24(30)14-18-5-2-3-6-18/h4,7-8,13,18,20-21,23,29H,2-3,5-6,9-12,14-17H2,1H3,(H,26,31)/t21-,23-/m0/s1

InChI Key

NXVKIFOGBYQKNX-GMAHTHKFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.420

Distribution Coefficient, logD

2.289

Water Solubility, LogSw

-2.80

Polar Surface Area

67.684

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

6.95

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.00

S596-0074 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S596-0074 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S596-0074?
Check Price and Availability of S596-0074, 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 S596-0074 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S596-0074
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S596-0074
  • 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 S596-0074 available by request