4464-1021 Screening compound: benzyl N-({[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}methyl)carbamate

4464-1021 Screening compound: benzyl N-({[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}methyl)carbamate
4464-1021 Screening compound: benzyl N-({[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}methyl)carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4464-1021
benzyl N-({[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}methyl)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

4464-1021

Molecular Formula

C21H31N5O6 (C21 H31 N5 O6)

Compound Name

benzyl N-({[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}methyl)carbamate

IUPAC name

benzyl N-({[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}methyl)carbamate

SMILES

CCC(C)C(C(N)=O)NC(C(C)NC(CNC(CNC(OCc1ccccc1)=O)=O)=O)=O

InChI

InChI=1S/C21H31N5O6/c1-4-13(2)18(19(22)29)26-20(30)14(3)25-17(28)11-23-16(27)10-24-21(31)32-12-15-8-6-5-7-9-15/h5-9,13-14,18H,4,10-12H2,1-3H3,(H2,22,29)(H,23,27)(H,24,31)(H,25,28)(H,26,30)

InChI Key

NCZGUWKJUIKIAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02231917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.048

Distribution Coefficient, logD

1.048

Water Solubility, LogSw

-1.67

Polar Surface Area

139.582

Acid Dissociation Constant (pKa)

13.41

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

47.60

4464-1021 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4464-1021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-1021?
Check Price and Availability of 4464-1021, 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 4464-1021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-1021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-1021
  • 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 4464-1021 available by request