ditert-butyl (2S)-2-[[4-[3-(2-hexadecanoyloxy-3-nonadecanoyloxy-propyl)sulfanylpropanoylamino]phenyl]carbonylamino]pentanedioate

Systemtic Name: ditert-butyl (2S)-2-[[4-[3-(2-hexadecanoyloxy-3-nonadecanoyloxy-propyl)sulfanylpropanoylamino]phenyl]carbonylamino]pentanedioate Openeye Name: ditert-butyl (2S)-2-[[4-[3-(2-hexadecanoyloxy-3-nonadecanoyloxy-propyl)sulfanylpropanoylamino]benzoyl]amino]pentanedioate CAS Name: (2S)-2-[[oxo-[4-[[1-oxo-3-[[2-(1-oxohexadecoxy)-3-(1-oxononadecoxy)propyl]thio]propyl]amino]phenyl]methyl]amino]pentanedioic acid ditert-butyl ester IUPAC Name: ditert-butyl (2S)-2-[[4-[3-(2-hexadecanoyloxy-3-nonadecanoyloxypropyl)sulfanylpropanoylamino]benzoyl]amino]pentanedioate Traditional Name: (2S)-2-[[4-[3-[(2-hexadecanoyloxy-3-nonadecanoyloxy-propyl)thio]propanoylamino]benzoyl]amino]glutaric acid ditert-butyl ester Formula: C61H106N2O10S MolecularWeight: 1059.56674

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C61H106N2O10S/c1-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-55(65)70-48-52(71-56(66)39-37-35-33-31-29-26-22-20-18-16-14-12-10-2)49-74-47-46-54(64)62-51-42-40-50(41-43-51)58(68)63-53(59(69)73-61(6,7)8)44-45-57(67)72-60(3,4)5/h40-43,52-53H,9-39,44-49H2,1-8H3,(H,62,64)(H,63,68)/t52?,53-/m0/s1