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

Systemtic Name: (2S)-3-[[4-[2-[6-[3-[2-[2-[3-[[5-[[4-[3,5-bis(oxidanylidene)hexyl]phenyl]amino]-5-oxidanylidene-pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]pyridin-2-yl]ethyl]phenyl]carbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Openeye Name: (2S)-3-[[4-[2-[6-[3-[2-[2-[3-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxo-pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-pyridyl]ethyl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid CAS Name: (2S)-3-[[[4-[2-[6-[3-[2-[2-[3-[[5-[4-(3,5-dioxohexyl)anilino]-1,5-dioxopentyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-pyridinyl]ethyl]phenyl]-oxomethyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid IUPAC Name: (2S)-3-[[4-[2-[6-[3-[2-[2-[3-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]pyridin-2-yl]ethyl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Traditional Name: (2S)-3-[[4-[2-[6-[3-[2-[2-[3-[[5-[4-(3,5-diketohexyl)anilino]-5-keto-pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-pyridyl]ethyl]benzoyl]amino]-2-(mesitylsulfonylamino)propionic acid Formula: C53H70N6O12S MolecularWeight: 1015.2209

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C53H70N6O12S/c1-37-33-38(2)51(39(3)34-37)72(67,68)59-47(53(65)66)36-56-52(64)43-19-13-41(14-20-43)15-21-44-9-5-10-48(57-44)54-25-7-27-69-29-31-71-32-30-70-28-8-26-55-49(62)11-6-12-50(63)58-45-22-16-42(17-23-45)18-24-46(61)35-40(4)60/h5,9-10,13-14,16-17,19-20,22-23,33-34,47,59H,6-8,11-12,15,18,21,24-32,35-36H2,1-4H3,(H,54,57)(H,55,62)(H,56,64)(H,58,63)(H,65,66)/t47-/m0/s1