(2S)-2-[2-[[4-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]piperidin-4-yl]oxy-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid

Systemtic Name: (2S)-2-[2-[[4-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]piperidin-4-yl]oxy-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid Openeye Name: (2S)-2-[[2-[[4-[[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidyl]oxy]-4-oxo-butanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-iodanyl-phenyl)propanoic acid CAS Name: (2S)-2-[[2-[[4-[[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]oxy]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-(4-hydroxy-3-iodanylphenyl)propanoic acid IUPAC Name: (2S)-2-[[2-[[4-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-iodanylphenyl)propanoic acid Traditional Name: (2S)-2-[[2-[[4-[[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-keto-butyl]-4-piperidyl]oxy]-4-keto-butanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-iodanyl-phenyl)propionic acid Formula: C36H38ClFIN3O8 MolecularWeight: 820.058247

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C2=CC=C(C=C2)Cl)OC(=O)CCC(=O)NCC(=O)NC(CC3=CC(=C(C=C3)O)I)C(=O)O)CCCC(=O)C4=CC=C(C=C4)F

Isomeric SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)OC(=O)CCC(=O)NCC(=O)N[C@@H](CC3=CC(=C(C=C3)O)[125I])C(=O)O)CCCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C36H38ClFIN3O8/c37-26-8-6-25(7-9-26)36(15-18-42(19-16-36)17-1-2-30(43)24-4-10-27(38)11-5-24)50-34(47)14-13-32(45)40-22-33(46)41-29(35(48)49)21-23-3-12-31(44)28(39)20-23/h3-12,20,29,44H,1-2,13-19,21-22H2,(H,40,45)(H,41,46)(H,48,49)/t29-/m0/s1/i39-2