(3-oxidanylidene-1H-2-benzofuran-1-yl) 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate

Systemtic Name: (3-oxidanylidene-1H-2-benzofuran-1-yl) 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate Openeye Name: (3-oxo-1H-isobenzofuran-1-yl) 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetoxyphenyl)-2-(tert-butoxycarbonylamino)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate CAS Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]amino]-4-methylsulfinyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]-methylamino]propanoic acid (3-oxo-1H-isobenzofuran-1-yl) ester IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate Traditional Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetoxyphenyl)-2-(tert-butoxycarbonylamino)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propionic acid phthalidyl ester Formula: C42H50N4O12S MolecularWeight: 834.931

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)CC(C(=O)NC(CCS(=O)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N(C)CCC(=O)OC3C4=CC=CC=C4C(=O)O3)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CCS(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N(C)CCC(=O)OC3C4=CC=CC=C4C(=O)O3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C42H50N4O12S/c1-26(47)55-29-18-16-28(17-19-29)24-33(45-41(53)58-42(2,3)4)37(50)43-32(21-23-59(6)54)36(49)44-34(25-27-12-8-7-9-13-27)38(51)46(5)22-20-35(48)56-40-31-15-11-10-14-30(31)39(52)57-40/h7-19,32-34,40H,20-25H2,1-6H3,(H,43,50)(H,44,49)(H,45,53)/t32-,33+,34+,40?,59?/m1/s1