(2S)-3-[[2-[2-[2-[3-[[5-[[4-[3,5-bis(oxidanylidene)hexyl]phenyl]amino]-5-oxidanylidene-pentanoyl]amino]propoxy]ethoxy]ethoxy]-4-[2-[6-(methylamino)pyridin-2-yl]ethyl]phenyl]carbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

Systemtic Name: (2S)-3-[[2-[2-[2-[3-[[5-[[4-[3,5-bis(oxidanylidene)hexyl]phenyl]amino]-5-oxidanylidene-pentanoyl]amino]propoxy]ethoxy]ethoxy]-4-[2-[6-(methylamino)pyridin-2-yl]ethyl]phenyl]carbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Openeye Name: (2S)-3-[[2-[2-[2-[3-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxo-pentanoyl]amino]propoxy]ethoxy]ethoxy]-4-[2-[6-(methylamino)-2-pyridyl]ethyl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid CAS Name: (2S)-3-[[[2-[2-[2-[3-[[5-[4-(3,5-dioxohexyl)anilino]-1,5-dioxopentyl]amino]propoxy]ethoxy]ethoxy]-4-[2-[6-(methylamino)-2-pyridinyl]ethyl]phenyl]-oxomethyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid IUPAC Name: (2S)-3-[[2-[2-[2-[3-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]-4-[2-[6-(methylamino)pyridin-2-yl]ethyl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Traditional Name: (2S)-3-[[2-[2-[2-[3-[[5-[4-(3,5-diketohexyl)anilino]-5-keto-pentanoyl]amino]propoxy]ethoxy]ethoxy]-4-[2-[6-(methylamino)-2-pyridyl]ethyl]benzoyl]amino]-2-(mesitylsulfonylamino)propionic acid Formula: C51H66N6O12S MolecularWeight: 987.16774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(CNC(=O)C2=C(C=C(C=C2)CCC3=NC(=CC=C3)NC)OCCOCCOCCCNC(=O)CCCC(=O)NC4=CC=C(C=C4)CCC(=O)CC(=O)C)C(=O)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N[C@@H](CNC(=O)C2=C(C=C(C=C2)CCC3=NC(=CC=C3)NC)OCCOCCOCCCNC(=O)CCCC(=O)NC4=CC=C(C=C4)CCC(=O)CC(=O)C)C(=O)O)C

InChI

InChI=1S/C51H66N6O12S/c1-34-29-35(2)49(36(3)30-34)70(65,66)57-44(51(63)64)33-54-50(62)43-22-17-39(15-20-40-9-6-10-46(52-5)55-40)32-45(43)69-28-27-68-26-25-67-24-8-23-53-47(60)11-7-12-48(61)56-41-18-13-38(14-19-41)16-21-42(59)31-37(4)58/h6,9-10,13-14,17-19,22,29-30,32,44,57H,7-8,11-12,15-16,20-21,23-28,31,33H2,1-5H3,(H,52,55)(H,53,60)(H,54,62)(H,56,61)(H,63,64)/t44-/m0/s1