S993-0597 Screening compound: 8-(2-ethoxybenzoyl)-2-isobutyloctahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

S993-0597 Screening compound: 8-(2-ethoxybenzoyl)-2-isobutyloctahydropyrazino[1,2-d][1,4]diazepine-1,4-dione
S993-0597 Screening compound: 8-(2-ethoxybenzoyl)-2-isobutyloctahydropyrazino[1,2-d][1,4]diazepine-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S993-0597
8-(2-ethoxybenzoyl)-2-isobutyloctahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

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

S993-0597

Molecular Formula

C21H29N3O4 (C21 H29 N3 O4)

Compound Name

8-(2-ethoxybenzoyl)-2-isobutyloctahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

IUPAC name

8-(2-ethoxybenzoyl)-2-(2-methylpropyl)-decahydropyrazino[12-d][14]diazepine-14-dione

SMILES

CCOc(cccc1)c1C(N(CCC1C(N(CC(C)C)C2)=O)CCN1C2=O)=O

InChI

InChI=1S/C21H29N3O4/c1-4-28-18-8-6-5-7-16(18)20(26)22-10-9-17-21(27)23(13-15(2)3)14-19(25)24(17)12-11-22/h5-8,15,17H,4,9-14H2,1-3H3/t17-/m0/s1

InChI Key

UOCVOKCCMRIGEQ-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.542

Distribution Coefficient, logD

1.542

Water Solubility, LogSw

-2.47

Polar Surface Area

57.572

Acid Dissociation Constant (pKa)

21.52

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S993-0597 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S993-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S993-0597?
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What is the minimum amount of S993-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S993-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S993-0597
  • 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 S993-0597 available by request