Etimupepimut
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Molecular Identity
Etimupepimut
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID: 168446053
2D Structure
Properties
C111H162N24O27S
Molecular Formula
2296.70
Molecular Weight
g/mol
2296.1796
Exact Mass
Da
-1.6
XLogP
Drug-like (Lipinski: < 5)
835
TPSA
May have limited oral absorption
28
H-Bond Donors
31
H-Bond Acceptors
4930
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC7=CC=CC=C7)NIsomeric SMILES
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC7=CC=CC=C7)N)OSynonyms(3)
EtimupepimutCHEMBL6068399IO103
Data from PubChem (NCBI)
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