[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-acetamidoethanoylamino)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[[2-[[2-[[2-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]methyl-dimethyl-sulfanium

Systemtic Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-acetamidoethanoylamino)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[[2-[[2-[[2-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]methyl-dimethyl-sulfanium Openeye Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[[2-[[2-[[2-[(2-ethoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]phenyl]methyl-dimethyl-sulfonium CAS Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-1-oxoethyl)amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-2-[[[2-[[2-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-oxomethyl]phenyl]methyl-dimethylsulfonium IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-[[2-[[2-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]phenyl]methyl-dimethylsulfanium Traditional Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[[2-[[2-[[2-[(2-ethoxy-2-keto-ethyl)amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]benzyl]-dimethyl-sulfonium Formula: C39H54N9O11S+ MolecularWeight: 856.96476

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1=C(C=CC(=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C)C[S+](C)C

Isomeric SMILES

CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1=C(C=CC(=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)C)C[S+](C)C

InChI

InChI=1S/C39H53N9O11S/c1-7-59-35(54)21-43-32(51)18-41-31(50)17-42-33(52)19-44-38(57)29-16-28(14-13-27(29)22-60(5)6)47-39(58)30(15-26-11-9-8-10-12-26)48-37(56)24(3)46-36(55)23(2)45-34(53)20-40-25(4)49/h8-14,16,23-24,30H,7,15,17-22H2,1-6H3,(H8-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,55,56,57,58)/p+1/t23-,24-,30-/m0/s1