8013-5841 Screening compound: 2-[5'-benzyl-3'-(2-methylpropyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-1-yl]-N,N-diethylacetamide

8013-5841 Screening compound: 2-[5'-benzyl-3'-(2-methylpropyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-1-yl]-N,N-diethylacetamide
8013-5841 Screening compound: 2-[5'-benzyl-3'-(2-methylpropyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-1-yl]-N,N-diethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5841
2-[5'-benzyl-3'-(2-methylpropyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-1-yl]-N,N-diethylacetamide

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

8013-5841

Molecular Formula

C30H36N4O4 (C30 H36 N4 O4)

Compound Name

2-[5'-benzyl-3'-(2-methylpropyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-1-yl]-N,N-diethylacetamide

IUPAC name

2-[5'-benzyl-3'-(2-methylpropyl)-24'6'-trioxo-123'3'a4'5'6'6'a-octahydro-2'H-spiro[indole-31'-pyrrolo[34-c]pyrrol]-1-yl]-NN-diethylacetamide

SMILES

CCN(CC)C(CN(C(C1(C2C(N3Cc4ccccc4)=O)NC(CC(C)C)C2C3=O)=O)c2c1cccc2)=O

InChI

InChI=1S/C30H36N4O4/c1-5-32(6-2)24(35)18-33-23-15-11-10-14-21(23)30(29(33)38)26-25(22(31-30)16-19(3)4)27(36)34(28(26)37)17-20-12-8-7-9-13-20/h7-15,19,22,25-26,31H,5-6,16-18H2,1-4H3

InChI Key

HNCICGFNJFYBRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.093

Distribution Coefficient, logD

3.089

Water Solubility, LogSw

-3.63

Polar Surface Area

74.291

Acid Dissociation Constant (pKa)

16.14

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

46.70

8013-5841 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-5841 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5841?
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What is the minimum amount of 8013-5841 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5841
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5841
  • 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 8013-5841 available by request