4464-0971 Screening compound: benzyl 2-[(1-{[1-(tert-butoxy)-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate

4464-0971 Screening compound: benzyl 2-[(1-{[1-(tert-butoxy)-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate
4464-0971 Screening compound: benzyl 2-[(1-{[1-(tert-butoxy)-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4464-0971
benzyl 2-[(1-{[1-(tert-butoxy)-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate

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

4464-0971

Molecular Formula

C32H43N3O6 (C32 H43 N3 O6)

Compound Name

benzyl 2-[(1-{[1-(tert-butoxy)-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate

IUPAC name

benzyl 2-[(1-{[1-(tert-butoxy)-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate

SMILES

CC(C)CC(C(OC(C)(C)C)=O)NC(C(Cc1ccccc1)NC(C(CCC1)N1C(OCc1ccccc1)=O)=O)=O

InChI

InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36)

InChI Key

YNHVJZWTLPPFOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00311401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.71

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.375

Distribution Coefficient, logD

5.375

Water Solubility, LogSw

-5.33

Polar Surface Area

91.597

Acid Dissociation Constant (pKa)

12.29

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

4464-0971 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Anti-HIV1 Library (19540 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
Targets:
  • Proteases
  • Phosphatases

References: we are preparing a list of scientific research reports with 4464-0971 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-0971?
Check Price and Availability of 4464-0971, 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 4464-0971 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-0971
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-0971
  • 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 4464-0971 available by request