CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC.C(=O)(C(F)(F)F)O
Название: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC.C(=O)(C(F)(F)F)O

Molecular Processing

Molecular formula
C40H64F3N5O10
Molecular weight
831.97
Exact mass
831.4605
XLogP
3.49
TPSA
203.91
H-bond donors
5
H-bond acceptors
9
Rotatable bonds
20
Heavy atoms
58
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
8
Undefined stereo
8
Formal charge
0
Heteroatoms
18
Covalent units
2
Fraction Csp3
0.7
Molar refractivity
209.43

Supplementary Information

InChIKey: FXAHZOYAQGBUOA-MHXSKIQBSA-N
Синонимы
N,2-dimethylalanyl-N-{(1S,2R)-4-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl}-N-methyl-L-valinamide-trifluoroacetic acid saltSCHEMBL14957335
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