methyl (2S)-2-[[4-[3-(hexadecanoylamino)propanoylamino]phenyl]sulfonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[4-[3-(hexadecanoylamino)propanoylamino]phenyl]sulfonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-[3-(hexadecanoylamino)propanoylamino]phenyl]sulfonylamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-4-(methylthio)-2-[[4-[[1-oxo-3-(1-oxohexadecylamino)propyl]amino]phenyl]sulfonylamino]butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-[3-(hexadecanoylamino)propanoylamino]phenyl]sulfonylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-4-(methylthio)-2-[[4-(3-palmitamidopropanoylamino)phenyl]sulfonylamino]butyric acid methyl ester Formula: C31H53N3O6S2 MolecularWeight: 627.89902

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H53N3O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)32-24-22-30(36)33-26-18-20-27(21-19-26)42(38,39)34-28(23-25-41-3)31(37)40-2/h18-21,28,34H,4-17,22-25H2,1-3H3,(H,32,35)(H,33,36)/t28-/m0/s1