H027-5071C Screening compound: ethyl (3R,4R,5S)-5-{[amino(imino)methyl]amino}-3-(1-ethylpropoxy)-4-[(2,2,2-trifluoroacetyl)amino]-1-cyclohexene-1-carboxylate

H027-5071C Screening compound: ethyl (3R,4R,5S)-5-{[amino(imino)methyl]amino}-3-(1-ethylpropoxy)-4-[(2,2,2-trifluoroacetyl)amino]-1-cyclohexene-1-carboxylate
H027-5071C Screening compound: ethyl (3R,4R,5S)-5-{[amino(imino)methyl]amino}-3-(1-ethylpropoxy)-4-[(2,2,2-trifluoroacetyl)amino]-1-cyclohexene-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-5071C
ethyl (3R,4R,5S)-5-{[amino(imino)methyl]amino}-3-(1-ethylpropoxy)-4-[(2,2,2-trifluoroacetyl)amino]-1-cyclohexene-1-carboxylate

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

H027-5071C

Molecular Formula

C17H27F3N4O4 (C17 H27 F3 N4 O4)

Compound Name

ethyl (3R,4R,5S)-5-{[amino(imino)methyl]amino}-3-(1-ethylpropoxy)-4-[(2,2,2-trifluoroacetyl)amino]-1-cyclohexene-1-carboxylate

IUPAC name

ethyl (3R4R5S)-5-carbamimidamido-3-(pentan-3-yloxy)-4-(222-trifluoroacetamido)cyclohex-1-ene-1-carboxylate

SMILES

CCC(CC)O[C@@H]([C@@H]([C@H](C1)NC(N)=N)NC(C(F)(F)F)=O)C=C1C(OCC)=O

InChI

InChI=1S/C17H27F3N4O4/c1-4-10(5-2)28-12-8-9(14(25)27-6-3)7-11(23-16(21)22)13(12)24-15(26)17(18,19)20/h8,10-13H,4-7H2,1-3H3,(H,24,26)(H4,21,22,23)/t11-,12+,13+/m0/s1

InChI Key

HCKRNRBVUUHIAF-YNEHKIRRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

CH3SO3H

Molecular Weight

408.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.673

Distribution Coefficient, logD

-1.157

Water Solubility, LogSw

-1.92

Polar Surface Area

102.290

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

10.23

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

70.59

References: we are preparing a list of scientific research reports with H027-5071C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-5071C?
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What is the minimum amount of H027-5071C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-5071C
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-5071C
  • 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 H027-5071C available by request