H027-4114 Screening compound: methyl N-{1-[(2-{[4-(2-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]phenyl}-1-ethynyl)-1H-1,2,3-triazol-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-2-methylpropyl}carbamate

H027-4114 Screening compound: methyl N-{1-[(2-{[4-(2-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]phenyl}-1-ethynyl)-1H-1,2,3-triazol-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-2-methylpropyl}carbamate
H027-4114 Screening compound: methyl N-{1-[(2-{[4-(2-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]phenyl}-1-ethynyl)-1H-1,2,3-triazol-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-2-methylpropyl}carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-4114
methyl N-{1-[(2-{[4-(2-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]phenyl}-1-ethynyl)-1H-1,2,3-triazol-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-2-methylpropyl}carbamate

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

H027-4114

Molecular Formula

C36H47N9O6 (C36 H47 N9 O6)

Compound Name

methyl N-{1-[(2-{[4-(2-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]phenyl}-1-ethynyl)-1H-1,2,3-triazol-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-2-methylpropyl}carbamate

IUPAC name

methyl N-[1-(2-{[4-(2-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl}ethynyl)-1H-123-triazol-1-yl]methyl}pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

SMILES

CC(C)C(C(N1C(Cn2nnc(C#Cc(cc3)ccc3-c3cnc(C(CCC4)N4C(C(C(C)C)NC(OC)=O)=O)[nH]3)c2)CCC1)=O)NC(OC)=O

InChI

InChI=1S/C36H47N9O6/c1-22(2)30(39-35(48)50-5)33(46)44-17-7-9-27(44)21-43-20-26(41-42-43)16-13-24-11-14-25(15-12-24)28-19-37-32(38-28)29-10-8-18-45(29)34(47)31(23(3)4)40-36(49)51-6/h11-12,14-15,19-20,22-23,27,29-31H,7-10,17-18,21H2,1-6H3,(H,37,38)(H,39,48)(H,40,49)

InChI Key

HTGJRHVGLFSJFZ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

701.83

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

15

Partition Coefficient, logP

3.361

Distribution Coefficient, logD

3.337

Water Solubility, LogSw

-3.35

Polar Surface Area

145.532

Acid Dissociation Constant (pKa)

12.80

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

52.78

H027-4114 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with H027-4114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-4114?
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What is the minimum amount of H027-4114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-4114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-4114
  • 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 H027-4114 available by request