H027-4078C Screening compound: methyl {(2S)-1-[(2S)-2-{5-[3'-tert-butyl-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)biphenyl-3-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

Chemical Structure Depiction of ChemDiv screening compound H027-4078C
methyl {(2S)-1-[(2S)-2-{5-[3'-tert-butyl-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)biphenyl-3-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

H027-4078C

Molecular Formula

C₄₈H₅₈N₈O₆ (C48 H58 N8 O6)

Compound Name

methyl {(2S)-1-[(2S)-2-{5-[3'-tert-butyl-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)biphenyl-3-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

IUPAC name

methyl N-[(2S)-1-[(2S)-2-{5-[4-(3'-tert-butyl-5-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[11'-biphenyl]-2-yl)buta-13-diyn-1-yl]-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(cc2)cc(-c3cc(C(C)(C)C)ccc3)c2C#CC#Cc2cnc([C@H](CCC3)N3C([C@H](C(C)C)NC(OC)=O)=O)[nH]2)[nH]1)=O)NC(OC)=O

InChI

InChI=1S/C48H58N8O6/c1-29(2)40(53-46(59)61-8)44(57)55-23-13-19-38(55)42-49-27-35(51-42)18-11-10-15-31-21-22-33(26-36(31)32-16-12-17-34(25-32)48(5,6)7)37-28-50-43(52-37)39-20-14-24-56(39)45(58)41(30(3)4)54-47(60)62-9/h12,16-17,21-22,25-30,38-41H,13-14,19-20,23-24H2,1-9H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39-,40-,41-/m0/s1

InChI Key

QEMURFXQALOIBY-MFDNGWNGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

843.04

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

20.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

7.683

Distribution Coefficient, logD

7.677

Water Solubility, LogSw

-5.57

Polar Surface Area

138.634

Acid Dissociation Constant (pK_a)

11.35

Base Dissociation Constant (pK_b)

5.51

Number of Chiral Centers

4.00

Percent sp³ carbon bonding

45.83

References: we are preparing a list of scientific research reports with H027-4078C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-4078C?
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What is the minimum amount of H027-4078C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for H027-4078C
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for H027-4078C

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 H027-4078C available by request