8002-5988 Screening compound: 4-[(1Z)-2-{[4-({3-[(2Z)-3-[4-(acetyloxy)phenyl]-2-acetamidoprop-2-enamido]phenyl}methyl)phenyl]carbamoyl}-2-acetamidoeth-1-en-1-yl]phenyl acetate

8002-5988 Screening compound: 4-[(1Z)-2-{[4-({3-[(2Z)-3-[4-(acetyloxy)phenyl]-2-acetamidoprop-2-enamido]phenyl}methyl)phenyl]carbamoyl}-2-acetamidoeth-1-en-1-yl]phenyl acetate
8002-5988 Screening compound: 4-[(1Z)-2-{[4-({3-[(2Z)-3-[4-(acetyloxy)phenyl]-2-acetamidoprop-2-enamido]phenyl}methyl)phenyl]carbamoyl}-2-acetamidoeth-1-en-1-yl]phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-5988
4-[(1Z)-2-{[4-({3-[(2Z)-3-[4-(acetyloxy)phenyl]-2-acetamidoprop-2-enamido]phenyl}methyl)phenyl]carbamoyl}-2-acetamidoeth-1-en-1-yl]phenyl acetate

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

8002-5988

Molecular Formula

C39H36N4O8 (C39 H36 N4 O8)

Compound Name

4-[(1Z)-2-{[4-({3-[(2Z)-3-[4-(acetyloxy)phenyl]-2-acetamidoprop-2-enamido]phenyl}methyl)phenyl]carbamoyl}-2-acetamidoeth-1-en-1-yl]phenyl acetate

IUPAC name

4-[(1Z)-2-{[4-({3-[(2Z)-3-[4-(acetyloxy)phenyl]-2-acetamidoprop-2-enamido]phenyl}methyl)phenyl]carbamoyl}-2-acetamidoeth-1-en-1-yl]phenyl acetate

SMILES

CC(N/C(/C(Nc1ccc(Cc2cccc(NC(/C(/NC(C)=O)=C/c(cc3)ccc3OC(C)=O)=O)c2)cc1)=O)=C\c(cc1)ccc1OC(C)=O)=O

InChI

InChI=1S/C39H36N4O8/c1-24(44)40-36(22-29-10-16-34(17-11-29)50-26(3)46)38(48)42-32-14-8-28(9-15-32)20-31-6-5-7-33(21-31)43-39(49)37(41-25(2)45)23-30-12-18-35(19-13-30)51-27(4)47/h5-19,21-23H,20H2,1-4H3,(H,40,44)(H,41,45)(H,42,48)(H,43,49)

InChI Key

GRNWBOQNTHIUII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00732914

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

688.74

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.842

Distribution Coefficient, logD

3.815

Water Solubility, LogSw

-4.14

Polar Surface Area

131.842

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

-1.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.80

8002-5988 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8002-5988 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-5988?
Check Price and Availability of 8002-5988, 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 8002-5988 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-5988
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-5988
  • 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 8002-5988 available by request