SMILES:

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C3CCCN3C(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)N4CCCC4C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(CCCNC(N)=N)C(=O)N6CCCC6C(=O)N7CCCC7C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)NCC(N)=O
Chemical Structure
Check the D-JNKI-1 product page for in-depth specifications, including solubility, stock solutions, MOA, and working concentrations.

Chemical Information

IUPAC Name (3R)-3-amino-4-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-5-amino-1-[(2R)-2-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[[(2R)-1-[[(2R,3S)-1-[[(2R,3S)-1-[(2R)-2-[[(2R)-1-[[(2R)-6-amino-1-[(2R)-2-[[(2R)-1-[(2R)-2-[(2R)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CAS Number 1445179-97-4
Molecular Formula

C₁₆₄H₂₈₆N₆₆O₄₀
Molecular Weight (MW) 3822.5
SMILES CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C3CCCN3C(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)N4CCCC4C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(CCCNC(N)=N)C(=O)N6CCCC6C(=O)N7CCCC7C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)NCC(N)=O
InChIKey BAAXVYBAMNDCIB-BMCUWHFPSA-N

How to Prepare Stock Solution?

Concentration Volume Mass
🧮 Molarity Calculator

Solubility

Batch:
All in vitro solubility values are batch-tested experimental data (non-literature values).
Solvent Solubility & Note
DMSO 100 mg/mL (26.16 mM)
(Moisture-contaminated DMSO may reduce solubility. Use fresh, anhydrous DMSO. The recommended stock concentration is 10 mM in DMSO.)
Ethanol 100 mg/mL
Water 50 mg/mL
FAQ
Q: Why does a DMSO stock precipitate in media/saline?
A: It is caused by unheated aqueous media (supersaturation), local solvent shock, or incorrect mixing sequence.
How to fix it?
  • Preheat media/saline to 37°C.
  • Mix rapidly (pipette/vortex) upon addition.
  • For complex mixes, always add the aqueous phase last.
  • Re-dissolve minor precipitates with a 37°C water bath and sonication (≤30 min).

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Note: Technical data last updated: Sep 1, 2026.