H027-4086C Screening compound: methyl {(2S)-1-[(2S)-2-{5-[4'-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-(phenylsulfanyl)biphenyl-4-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

H027-4086C Screening compound: methyl {(2S)-1-[(2S)-2-{5-[4'-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-(phenylsulfanyl)biphenyl-4-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
H027-4086C Screening compound: methyl {(2S)-1-[(2S)-2-{5-[4'-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-(phenylsulfanyl)biphenyl-4-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-4086C
methyl {(2S)-1-[(2S)-2-{5-[4'-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-(phenylsulfanyl)biphenyl-4-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}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

H027-4086C

Molecular Formula

C49H52N8O6S (C49 H52 N8 O6 S)

Compound Name

methyl {(2S)-1-[(2S)-2-{5-[4'-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-(phenylsulfanyl)biphenyl-4-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

IUPAC name

methyl N-[(1R)-2-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-2'-(phenylsulfanyl)-[11'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

SMILES

CC(C)[C@@H](C(N(CCC1)[C@@H]1c1ncc(-c(cc2)cc(Sc3ccccc3)c2-c(cc2)ccc2-c2cnc([C@H](CCC3)N3C([C@@H](c3ccccc3)NC(OC)=O)=O)[nH]2)[nH]1)=O)NC(OC)=O

InChI

InChI=1S/C49H52N8O6S/c1-30(2)42(54-48(60)62-3)46(58)56-25-11-17-39(56)45-51-29-38(53-45)34-23-24-36(41(27-34)64-35-15-9-6-10-16-35)31-19-21-32(22-20-31)37-28-50-44(52-37)40-18-12-26-57(40)47(59)43(55-49(61)63-4)33-13-7-5-8-14-33/h5-10,13-16,19-24,27-30,39-40,42-43H,11-12,17-18,25-26H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t39-,40-,42-,43+/m0/s1

InChI Key

PDSHACJETPUYLB-IWXVSYPKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

881.07

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

19.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

6.646

Distribution Coefficient, logD

6.602

Water Solubility, LogSw

-5.49

Polar Surface Area

137.596

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

6.41

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

30.61

References: we are preparing a list of scientific research reports with H027-4086C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-4086C?
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What is the minimum amount of H027-4086C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-4086C
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-4086C
  • 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 H027-4086C available by request