Endothelin
(3S)-3-[[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10R,13S,16R,19S,22R,25R,28R,31S,36R,39S,42R,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular Identity
Endothelin
(3S)-3-[[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10R,13S,16R,19S,22R,25R,28R,31S,36R,39S,42R,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID: 44284481
2D Structure
Properties
C109H159N25O32S5
Molecular Formula
2491.90
Molecular Weight
g/mol
2491.0220
Exact Mass
Da
-3.7
XLogP
Drug-like (Lipinski: < 5)
1040
TPSA
May have limited oral absorption
32
H-Bond Donors
40
H-Bond Acceptors
5300
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)NIsomeric SMILES
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H]5CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)NSynonyms(10)
EndothelinENDOTHELIN [MI]RefChem:136800DTXSID5037654Endothelium-derived contractile factor 2116243-73-3123626-67-5Et 1Endothelin 1BDBM50289653
Data from PubChem (NCBI)
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