4464-0994 Screening compound: benzyl 4-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-4-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)butanoate

4464-0994 Screening compound: benzyl 4-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-4-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)butanoate
4464-0994 Screening compound: benzyl 4-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-4-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4464-0994
benzyl 4-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-4-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)butanoate

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

4464-0994

Molecular Formula

C34H55N5O8S (C34 H55 N5 O8 S)

Compound Name

benzyl 4-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-4-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)butanoate

IUPAC name

benzyl 4-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-4-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)butanoate

SMILES

CCC(C)C(C(N)=O)NC(C(C(C)CC)NC(C(CCC(OCc1ccccc1)=O)NC(C(CCSC)NC(OC(C)(C)C)=O)=O)=O)=O

InChI

InChI=1S/C34H55N5O8S/c1-9-21(3)27(29(35)41)38-32(44)28(22(4)10-2)39-31(43)24(16-17-26(40)46-20-23-14-12-11-13-15-23)36-30(42)25(18-19-48-8)37-33(45)47-34(5,6)7/h11-15,21-22,24-25,27-28H,9-10,16-20H2,1-8H3,(H2,35,41)(H,36,42)(H,37,45)(H,38,44)(H,39,43)

InChI Key

IRVDXUQGNWREPJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00619165

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

693.91

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

27.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

5.675

Distribution Coefficient, logD

5.675

Water Solubility, LogSw

-5.47

Polar Surface Area

158.727

Acid Dissociation Constant (pKa)

13.76

Base Dissociation Constant (pKb)

1.27

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

64.70

4464-0994 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4464-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-0994?
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What is the minimum amount of 4464-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-0994
  • 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 4464-0994 available by request