S740-1313 Screening compound: N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-cyclohexylacetamide

S740-1313 Screening compound: N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-cyclohexylacetamide
S740-1313 Screening compound: N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-1313
N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-cyclohexylacetamide

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

S740-1313

Molecular Formula

C19H33N3O5S (C19 H33 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COCCCN(C([C@H](C[C@@H](C1)NC(CC2CCCCC2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C19H33N3O5S/c1-27-10-5-8-22-19(24)17-13-16(14-21(17)9-11-28(22,25)26)20-18(23)12-15-6-3-2-4-7-15/h15-17H,2-14H2,1H3,(H,20,23)/t16-,17-/m1/s1

InChI Key

YYFLOQRTQHRJBZ-IAGOWNOFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.574

Distribution Coefficient, logD

0.573

Water Solubility, LogSw

-1.74

Polar Surface Area

81.535

Acid Dissociation Constant (pKa)

14.84

Base Dissociation Constant (pKb)

4.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

89.47

S740-1313 in Drug Discovery

Included in Screening Libraries

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with S740-1313 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-1313?
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What is the minimum amount of S740-1313 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-1313
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-1313
  • 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 S740-1313 available by request