H027-4096C Screening compound: Unable to name this structure

H027-4096C Screening compound: Unable to name this structure
H027-4096C Screening compound: Unable to name this structure alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-4096C
Unable to name this structure

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

H027-4096C

Molecular Formula

C38H45IN8O6 (C38 H45 IN8 O6)

Compound Name

Unable to name this structure

IUPAC name

methyl N-[(2S)-1-[(2S)-2-{4-iodo-5-[4-(4-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-13-diyn-1-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

SMILES

CC(C)[C@@H](C(N(CCC1)[C@@H]1c1ncc(C#CC#Cc(cc2)ccc2-c([nH]c([C@H](CCC2)N2C([C@H](C(C)C)NC(OC)=O)=O)n2)c2I)[nH]1)=O)NC(OC)=O

InChI

InChI=1S/C38H45IN8O6/c1-22(2)29(43-37(50)52-5)35(48)46-19-9-13-27(46)33-40-21-26(41-33)12-8-7-11-24-15-17-25(18-16-24)31-32(39)45-34(42-31)28-14-10-20-47(28)36(49)30(23(3)4)44-38(51)53-6/h15-18,21-23,27-30H,9-10,13-14,19-20H2,1-6H3,(H,40,41)(H,42,45)(H,43,50)(H,44,51)/t27-,28-,29-,30-/m0/s1

InChI Key

FJHGATBHTFJXKD-KRCBVYEFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

836.73

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

5.350

Distribution Coefficient, logD

5.350

Water Solubility, LogSw

-5.12

Polar Surface Area

139.393

Acid Dissociation Constant (pKa)

11.35

Base Dissociation Constant (pKb)

4.48

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

47.37

References: we are preparing a list of scientific research reports with H027-4096C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-4096C?
Check Price and Availability of H027-4096C, 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 H027-4096C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-4096C
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-4096C
  • 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 H027-4096C available by request