H027-4073C Screening compound: methyl {(2S)-1-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-4'-(4-methylpiperazin-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 H027-4073C
methyl {(2S)-1-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-4'-(4-methylpiperazin-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

H027-4073C

Molecular Formula

C₅₂H₅₈N₁₀O₆ (C52 H58 N10 O6)

Compound Name

methyl {(2S)-1-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-4'-(4-methylpiperazin-1-yl)biphenyl-3-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-(5-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-4'-(4-methylpiperazin-1-yl)-[11'-biphenyl]-2-yl)buta-13-diyn-1-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(-c(cc3)ccc3N3CCN(C)CC3)c2C#CC#Cc2cnc([C@H](CCC3)N3C([C@@H](c3ccccc3)NC(OC)=O)=O)[nH]2)[nH]1)=O)NC(OC)=O

InChI

InChI=1S/C52H58N10O6/c1-34(2)45(57-51(65)67-4)49(63)61-25-12-18-44(61)48-54-33-42(56-48)38-20-19-35(41(31-38)36-21-23-40(24-22-36)60-29-27-59(3)28-30-60)13-9-10-16-39-32-53-47(55-39)43-17-11-26-62(43)50(64)46(58-52(66)68-5)37-14-7-6-8-15-37/h6-8,14-15,19-24,31-34,43-46H,11-12,17-18,25-30H2,1-5H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t43-,44-,45-,46+/m0/s1

InChI Key

AVZVGHWQXXJJLT-QVXITYKDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

4HCl

Molecular Weight

919.1

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

20.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

6.154

Distribution Coefficient, logD

5.586

Water Solubility, LogSw

-5.33

Polar Surface Area

145.292

Acid Dissociation Constant (pK_a)

9.89

Base Dissociation Constant (pK_b)

7.83

Number of Chiral Centers

4.00

Percent sp³ carbon bonding

38.46

References: we are preparing a list of scientific research reports with H027-4073C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-4073C?
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What is the minimum amount of H027-4073C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for H027-4073C
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for H027-4073C

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 H027-4073C available by request