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Chemical structure of BeKm 1

GC50661

BeKm 1

Also known as 4-[[1-[[6-amino-1-[[15,30-bis(4-aminobutyl)-36,81-bis(2-amino-2-oxoethyl)-65-(3-amino-3-oxopropyl)-24,75,89-tribenzyl-21,42-bis(3-carbamimidamidopropyl)-56-(2-carboxyethyl)-4-(carboxymethyl)-7-[(1-carboxy-2-phenylethyl)carbamoyl]-33-(1-hydroxyethyl)-18,53,59-tris(hydroxymethyl)-62-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25,28,31,34,37,40,43,51,54,57,60,63,66,74,77,80,83,86,87,90,96,99-octacosaoxo-84,98-di(propan-2-yl)-9,10,47,48,70,71-hexathia-a,3,6,14,17,20,23,26,29,32,35,38,41,44,52,55,58,61,64,67,73,76,79,82,85,88,91,97-octacosazatetracyclo[43.27.14.1412,68.091,95]hectan-50-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

BeKm 1 is a HERG (human ether-a-go-go-related gene) blocking compound

ChemicalCAS524962-01-4MW4091.65FormulaC174H261N51O52S6
CAS number
524962-01-4
Molecular weight
4091.65
Formula
C174H261N51O52S6
InChIKey
OQEMUGXECXBKDP-UHFFFAOYSA-N
Catalogue number
GC50661
Brand
GLPBIO
Computed properties PubChem CID 121513903 · XLogP -21.1 · TPSA 1840 Ų · H-bond donors 59
XLogP
-21.1
TPSA
1840 Ų
H-bond donors
59
H-bond acceptors
65
Rotatable bonds
74
Heavy atoms
283

SMILES CCC(C)C(C(=O)NC(CCCCN)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC3=O)CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCNC(=N)N)CC(=O)N)C(C)O)CCCCN)CC6=CC=CC=C6)CCCNC(=N)N)CO)CCCCN)C(C)C)CC7=CC=CC=C7)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCC(=O)O)CO)CC8=CC=C(C=C8)O)CCC(=O)N)CC9=CC=CC=C9)CC(=O)N)C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N

Computed descriptors from PubChem (CID 121513903), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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