SB46-0668 Screening compound: (5aR,7S,8aR)-N-benzyl-N-(4-methoxybenzyl)-2-oxooctahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide

SB46-0668 Screening compound: (5aR,7S,8aR)-N-benzyl-N-(4-methoxybenzyl)-2-oxooctahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide
SB46-0668 Screening compound: (5aR,7S,8aR)-N-benzyl-N-(4-methoxybenzyl)-2-oxooctahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB46-0668
(5aR,7S,8aR)-N-benzyl-N-(4-methoxybenzyl)-2-oxooctahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide

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

SB46-0668

Molecular Formula

C25H30N4O4 (C25 H30 N4 O4)

Compound Name

(5aR,7S,8aR)-N-benzyl-N-(4-methoxybenzyl)-2-oxooctahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide

IUPAC name

(5aR7S8aR)-N4-benzyl-N7-[(4-methoxyphenyl)methyl]-2-oxo-decahydrocyclopenta[e][14]diazepine-47-dicarboxamide

SMILES

COc1ccc(CNC([C@H](C[C@H]2CN(C3)C(NCc4ccccc4)=O)C[C@@H]2NC3=O)=O)cc1

InChI

InChI=1S/C25H30N4O4/c1-33-21-9-7-18(8-10-21)13-26-24(31)19-11-20-15-29(16-23(30)28-22(20)12-19)25(32)27-14-17-5-3-2-4-6-17/h2-10,19-20,22H,11-16H2,1H3,(H,26,31)(H,27,32)(H,28,30)/t19-,20+,22-/m0/s1

InChI Key

LNHRFBQAQWKGCM-VWPQPMDRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.552

Distribution Coefficient, logD

1.552

Water Solubility, LogSw

-1.89

Polar Surface Area

84.981

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

-0.70

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.00

SB46-0668 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 SB46-0668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB46-0668?
Check Price and Availability of SB46-0668, 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 SB46-0668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB46-0668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB46-0668
  • 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 SB46-0668 available by request