8004-8731 Screening compound: benzyl N-{(E)-1-{[(benzyloxy)carbonyl]amino}-1-[(4-{[(benzyloxy)carbonyl]amino}-5-{2-[(ethylamino)carbonyl]-1-pyrrolidinyl}-5-oxopentyl)amino]methylidene}carbamate

8004-8731 Screening compound: benzyl N-{(E)-1-{[(benzyloxy)carbonyl]amino}-1-[(4-{[(benzyloxy)carbonyl]amino}-5-{2-[(ethylamino)carbonyl]-1-pyrrolidinyl}-5-oxopentyl)amino]methylidene}carbamate
8004-8731 Screening compound: benzyl N-{(E)-1-{[(benzyloxy)carbonyl]amino}-1-[(4-{[(benzyloxy)carbonyl]amino}-5-{2-[(ethylamino)carbonyl]-1-pyrrolidinyl}-5-oxopentyl)amino]methylidene}carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-8731
benzyl N-{(E)-1-{[(benzyloxy)carbonyl]amino}-1-[(4-{[(benzyloxy)carbonyl]amino}-5-{2-[(ethylamino)carbonyl]-1-pyrrolidinyl}-5-oxopentyl)amino]methylidene}carbamate

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

8004-8731

Molecular Formula

C37H44N6O8 (C37 H44 N6 O8)

Compound Name

benzyl N-{(E)-1-{[(benzyloxy)carbonyl]amino}-1-[(4-{[(benzyloxy)carbonyl]amino}-5-{2-[(ethylamino)carbonyl]-1-pyrrolidinyl}-5-oxopentyl)amino]methylidene}carbamate

IUPAC name

benzyl N-[(E)-{[(benzyloxy)carbonyl]amino}[(4-{[(benzyloxy)carbonyl]amino}-5-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentyl)amino]methylidene]carbamate

SMILES

CCNC(C(CCC1)N1C(C(CCCN/C(/NC(OCc1ccccc1)=O)=N\C(OCc1ccccc1)=O)NC(OCc1ccccc1)=O)=O)=O

InChI

InChI=1S/C37H44N6O8/c1-2-38-32(44)31-21-13-23-43(31)33(45)30(40-35(46)49-24-27-14-6-3-7-15-27)20-12-22-39-34(41-36(47)50-25-28-16-8-4-9-17-28)42-37(48)51-26-29-18-10-5-11-19-29/h3-11,14-19,30-31H,2,12-13,20-26H2,1H3,(H,38,44)(H,40,46)(H2,39,41,42,47,48)

InChI Key

ARAIEQIIQPDIMV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00468589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

700.79

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

24.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

4.589

Distribution Coefficient, logD

4.490

Water Solubility, LogSw

-4.46

Polar Surface Area

146.575

Acid Dissociation Constant (pKa)

7.99

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.13

8004-8731 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8004-8731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-8731?
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What is the minimum amount of 8004-8731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-8731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-8731
  • 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 8004-8731 available by request