Molecules/2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
(3S)-N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-[[(2R)-2-[[3-(2-cyanophenyl)-2-iminopropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-(4-fluorophenyl)butanamide
Molecular Identity
2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
(3S)-N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-[[(2R)-2-[[3-(2-cyanophenyl)-2-iminopropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-(4-fluorophenyl)butanamide
PubChem CID: 172638974
2D Structure
Properties
C34H35Cl2FN10O3
Molecular Formula
721.60
Molecular Weight
g/mol
720.2255
Exact Mass
Da
5.4
XLogP
Above Lipinski threshold
215
TPSA
May have limited oral absorption
7
H-Bond Donors
10
H-Bond Acceptors
1190
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C(=C1)CC(=N)C(=O)NC(CC2=C(C=C(C=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)F)CC(=O)NCCCNC4=NNC(=N4)N)C#NIsomeric SMILES
SMILES: C1=CC=C(C(=C1)CC(=N)C(=O)N[C@H](CC2=C(C=C(C=C2)Cl)Cl)C(=O)N[C@@H](CC3=CC=C(C=C3)F)CC(=O)NCCCNC4=NNC(=N4)N)C#NSynonyms(2)
2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamideWBE
Data from PubChem (NCBI)
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Molecular Structure
2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
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Drug Network
Trials and conditions connected to 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
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