Acyline
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular Identity
Acyline
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID: 16137348
2D Structure
Properties
C80H102ClN15O14
Molecular Formula
1533.20
Molecular Weight
g/mol
1531.7419
Exact Mass
Da
5.4
XLogP
Above Lipinski threshold
429
TPSA
May have limited oral absorption
14
H-Bond Donors
16
H-Bond Acceptors
3050
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Acyline170157-13-8MER-104S3439D3B35D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-(acetylamino)-L-phenylalanyl-4-(acetylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-RefChem:109623DTXCID5091303(2S)-1-((2S)-2-(((2S)-2-(((2R)-2-(((2S)-2-(((2S)-2-(((2R)-2-(((2R)-3-(4-chlorophenyl)-1-hydroxy-2-(((2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene)amino)propylidene)amino)-1-hydroxy-3-pyridin-3-ylpropylidene)amino)-1,3-dihydroxypropylidene)amino)-1-hydroxy-3-(4-(1-hydroxyethylideneamino)phenyl)propylidene)amino)-1-hydroxy-3-(4-(1-hydroxyethylideneamino)phenyl)propylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-6-(propan-2-ylamino)hexanoyl)-N-((2R)-1-hydroxy-1-iminopropan-2-yl)pyrrolidine-2-carboximidic acidDTXSID60168812CHEMBL262747UNII-S3439D3B35orb1739214SCHEMBL29370863BDBM50102456DB11906
Data from PubChem (NCBI)
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