Edratide
(4S)-4-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular Identity
Edratide
(4S)-4-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID: 16214485
2D Structure
Properties
C111H149N27O28
Molecular Formula
2309.50
Molecular Weight
g/mol
2309.1099
Exact Mass
Da
-4.9
XLogP
Drug-like (Lipinski: < 5)
883
TPSA
May have limited oral absorption
31
H-Bond Donors
31
H-Bond Acceptors
5190
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(=O)NCC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CO)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNIsomeric SMILES
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNSynonyms(20)
Edratide433922-67-9hCDR1 peptide38PLP07BKCTV-4710DTXSID60195840edratidumRefChem:136304DTXCID00118331(4S)-4-((2-(((2S)-6-amino-2-((2-(((2S)-1-((2S)-1-((2S)-5-amino-2-(((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-((2-aminoacetyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-hydroxypropanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-methylpentanoyl)amino)-5-carbamimidamidopentanoyl)amino)-5-oxopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)amino)acetyl)amino)hexanoyl)amino)acetyl)amino)-5-(((2S)-4-carboxy-1-(((2S)-1-(((2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxobutan-2-yl)amino)-5-oxopentanoic acidedratidaEdratide [INN]L-Glycyl-L-tyrosyl- L-tyrosyl- L-tryptophyl-L-seryl-L-tryptophyl-L-isoleucyl-L-arginyl-L-glutaminyl-L-prolyl-L-prolyl-L-glycyl-L-lysyl-L-glycyl-L-glutamyl-L-glutamyl-L-tryptophyl-L-isoleucyl-L-glycineUNII-38PLP07BKCEdratide [USAN:INN:BAN]
Data from PubChem (NCBI)
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