(2S)-2-[3-[3-(hexadecanoylamino)octadecanoylamino]propanoylamino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[3-[3-(hexadecanoylamino)octadecanoylamino]propanoylamino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[3-[3-(hexadecanoylamino)octadecanoylamino]propanoylamino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[1-oxo-3-[[1-oxo-3-(1-oxohexadecylamino)octadecyl]amino]propyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[3-[3-(hexadecanoylamino)octadecanoylamino]propanoylamino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[3-(3-palmitamidooctadecanoylamino)propanoylamino]-3-phenyl-propionic acid Formula: C46H81N3O5 MolecularWeight: 756.15244

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(CC(=O)NCCC(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCC(CC(=O)NCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C46H81N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(48-43(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)39-45(52)47-37-36-44(51)49-42(46(53)54)38-40-32-28-27-29-33-40/h27-29,32-33,41-42H,3-26,30-31,34-39H2,1-2H3,(H,47,52)(H,48,50)(H,49,51)(H,53,54)/t41?,42-/m0/s1