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Chemical structure of LEAP-2

GC72289

LEAP-2

Also known as (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R,46S,49S,52S,55S)-30-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-46-[(2S)-butan-2-yl]-16,27,33,36,52-pentakis(3-carbamimidamidopropyl)-4-(2-carboxyethyl)-10,13-bis(carboxymethyl)-49-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-55-(2-methylpropyl)-3,6,9,12,15,18,25,28,31,34,37,44,47,50,53,56-hexadecaoxo-21,22,41,42-tetrathia-2,5,8,11,14,17,26,29,32,35,38,45,48,51,54,57-hexadecazabicyclo[22.19.14]heptapentacontane-39-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

LEAP-2 is an antimicrobial peptide derived from human blood

ChemicalCAS1683582-94-6MW4581.27FormulaC191H316N64O57S5
CAS number
1683582-94-6
Molecular weight
4581.27
Formula
C191H316N64O57S5
InChIKey
GXEISAQJFFXNCA-UNVWJUPKSA-N
Catalogue number
GC72289
Brand
GLPBIO
Computed properties PubChem CID 175667006 · XLogP -18.2 · TPSA 2120 Ų · H-bond donors 74
XLogP
-18.2
TPSA
2120 Ų
H-bond donors
74
H-bond acceptors
71
Rotatable bonds
123
Heavy atoms
317

SMILES CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CCCCN)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1)CCC(=O)O)CO)CC(=O)O)CC(=O)O)CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N)CC(C)C)CCCNC(=N)N)[C@@H](C)O

Computed descriptors from PubChem (CID 175667006), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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