Tecemotide
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(carboxymethylamino)-6-(hexadecanoylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular Identity
Tecemotide
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(carboxymethylamino)-6-(hexadecanoylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID: 16208013
2D Structure
Properties
C124H203N33O38
Molecular Formula
2764.10
Molecular Weight
g/mol
2763.5000
Exact Mass
Da
-7.9
XLogP
Drug-like (Lipinski: < 5)
1060
TPSA
May have limited oral absorption
34
H-Bond Donors
41
H-Bond Acceptors
6370
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)CNC(=O)C3CCCN3C(=O)C(C)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC6=CN=CN6)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C8CCCN8C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)NIsomeric SMILES
SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NSynonyms(17)
TecemotideQ7Y026G2CX221214-84-2Glycine, L-seryl-L-threonyl-L-alanyl-L-prolyl-L-prolyl-L-alanyl-L-histidylglycyl-L-valyl-L-threonyl-L-seryl-L-alanyl-L-prolyl-L-alpha-aspartyl-L-threonyl-L-arginyl-L-prolyl-L-alanyl-L-prolylglycyl-L-seryl-L-threonyl-L-alanyl-L-prolyl-L-prolyl-N6-(1-oxohexadecyl)-L-lysyl-tecemotidumTecemotidaBlp-25 lipopeptideRefChem:891273LIPOPEPTIDE BLP-25BLP25BLP-25BP-1-148Lipopeptide BLP 25Tecemotide [USAN:INN]UNII-Q7Y026G2CX
Data from PubChem (NCBI)
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