3406-0405 Screening compound: ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate

3406-0405 Screening compound: ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate
3406-0405 Screening compound: ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0405
ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-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

3406-0405

Molecular Formula

C31H30N2O6 (C31 H30 N2 O6)

Compound Name

ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate

IUPAC name

ethyl 114-dimethyl-410-bis(2-methylphenyl)-35911-tetraoxo-410-diazatetracyclo[5.5.2.0^{26}.0^{812}]tetradec-13-ene-13-carboxylate

SMILES

CCOC(C(C(C)(C(C1C(N2c3c(C)cccc3)=O)C2=O)C2C(N3c4c(C)cccc4)=O)=C(C)C1C2C3=O)=O

InChI

InChI=1S/C31H30N2O6/c1-6-39-30(38)23-17(4)20-21-24(28(36)32(26(21)34)18-13-9-7-11-15(18)2)31(23,5)25-22(20)27(35)33(29(25)37)19-14-10-8-12-16(19)3/h7-14,20-22,24-25H,6H2,1-5H3

InChI Key

VYXWNPGKYXPJNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01070767

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.814

Distribution Coefficient, logD

2.814

Water Solubility, LogSw

-3.03

Polar Surface Area

77.786

Acid Dissociation Constant (pKa)

15.98

Base Dissociation Constant (pKb)

-8.22

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

38.70

3406-0405 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3406-0405 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3406-0405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0405
  • 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 3406-0405 available by request