Alirinetide
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Identity
Alirinetide
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 9875671
2D Structure
Properties
C36H54N12O9
Molecular Formula
798.90
Molecular Weight
g/mol
798.4137
Exact Mass
Da
-4.9
XLogP
Drug-like (Lipinski: < 5)
378
TPSA
May have limited oral absorption
13
H-Bond Donors
12
H-Bond Acceptors
1380
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NIsomeric SMILES
SMILES: C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NSynonyms(20)
Alirinetide725715-18-46BK9OEG8CCGM-602GM-604GM-606L-Arginine, L-phenylalanyl-L-seryl-L-arginyl-L-tyrosyl-L-alanyl-ALIRINETIDE [INN]ALIRINETIDE [WHO-DD]L-phenylalanyl-L-seryl-L-arginyl-L-tyrosyl-L-alanyl-L-arginine(2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-Amino-3-phenyl-propanoyl)amino)-3-hydroxy-propanoyl)amino)-5-guanidino-pentanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)propanoyl)amino)-5-guanidino-pentanoic acidalirinetidaalirinetidumRefChem:110697GM602
Data from PubChem (NCBI)
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Drug Network
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