methyl (2S)-2-[[4-[2-(hexadecanoylamino)ethanoylamino]phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[4-[2-(hexadecanoylamino)ethanoylamino]phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-[[2-(hexadecanoylamino)acetyl]amino]benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[4-[[1-oxo-2-(1-oxohexadecylamino)ethyl]amino]phenyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-[[2-(hexadecanoylamino)acetyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-4-(methylthio)-2-[[4-[(2-palmitamidoacetyl)amino]benzoyl]amino]butyric acid methyl ester Formula: C31H51N3O5S MolecularWeight: 577.81874

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NCC(=O)NC1=CC=C(C=C1)C(=O)NC(CCSC)C(=O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)NCC(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CCSC)C(=O)OC

InChI

InChI=1S/C31H51N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(35)32-24-29(36)33-26-20-18-25(19-21-26)30(37)34-27(22-23-40-3)31(38)39-2/h18-21,27H,4-17,22-24H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t27-/m0/s1