Depelestat
(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28S,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Molecular Identity
Depelestat
(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28S,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID: 56841753
2D Structure
Properties
C282H412N74O75S6
Molecular Formula
6231.00
Molecular Weight
g/mol
6228.9091
Exact Mass
Da
-18.2
XLogP
Drug-like (Lipinski: < 5)
2520
TPSA
May have limited oral absorption
79
H-Bond Donors
89
H-Bond Acceptors
16100
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(15)
DepelestatEPI-hNE4DX890 cpd2M3V3B8OEAProteinase inhibitor M/NEI (synthetic human)506433-25-6Human recombinant neutrophil elastase inhibitor, homologue of the second Kunitz domain of Inter-alpha-trypsin inhibitor light chain: (Glu285,Ile297,Phe300,Pro301,Arg302)AMBP protein precursor-(285-340)-peptide (human)depelestatumRefChem:919895Proteinase Inhibitor M/NEIRECOMBINANT HUMAN NEUTROPHIL INHIBITOR (HNE)Depelestat [USAN:INN]UNII-2M3V3B8OEADx-890DX 890
Data from PubChem (NCBI)
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