S740-0605 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-phenoxyacetamide

S740-0605 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-phenoxyacetamide
S740-0605 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0605
N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-phenoxyacetamide

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

S740-0605

Molecular Formula

C19H27N3O5S (C19 H27 N3 O5 S)

Compound Name

N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-phenoxyacetamide

IUPAC name

N-[(8S9aS)-2-(2-methylpropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-2-phenoxyacetamide

SMILES

CC(C)CN(C([C@H](C[C@@H](C1)NC(COc2ccccc2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C19H27N3O5S/c1-14(2)11-22-19(24)17-10-15(12-21(17)8-9-28(22,25)26)20-18(23)13-27-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,20,23)/t15-,17-/m1/s1

InChI Key

IQHZKDFNLHRMIH-NVXWUHKLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.588

Distribution Coefficient, logD

0.587

Water Solubility, LogSw

-2.27

Polar Surface Area

80.521

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

4.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S740-0605 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with S740-0605 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0605?
Check Price and Availability of S740-0605, 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 S740-0605 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0605
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0605
  • 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 S740-0605 available by request