(3-oxidanylidene-1H-2-benzofuran-1-yl) 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-azanylethylideneamino)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-(1-azanylethylideneamino)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-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate CAS Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)-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-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate Traditional Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetoxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propionic acid phthalidyl ester Formula: C39H45N5O10S MolecularWeight: 775.8671

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Descriptors Computed from Structure

Canonical SMILES:

CC(=NC(CC1=CC=C(C=C1)OC(=O)C)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)N

Isomeric SMILES

CC(=N[C@@H](CC1=CC=C(C=C1)OC(=O)C)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)N

InChI

InChI=1S/C39H45N5O10S/c1-24(40)41-32(22-27-14-16-28(17-15-27)52-25(2)45)36(48)42-31(19-21-55(4)51)35(47)43-33(23-26-10-6-5-7-11-26)37(49)44(3)20-18-34(46)53-39-30-13-9-8-12-29(30)38(50)54-39/h5-17,31-33,39H,18-23H2,1-4H3,(H2,40,41)(H,42,48)(H,43,47)/t31-,32+,33+,39?,55?/m1/s1