(2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-3-oxidanyl-5-oxidanylidene-1-phenyl-pentan-2-yl]-2-[3-(3-iodanyl-4-oxidanyl-phenyl)propanoylamino]-3,3-dimethyl-butanamide

Systemtic Name: (2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-3-oxidanyl-5-oxidanylidene-1-phenyl-pentan-2-yl]-2-[3-(3-iodanyl-4-oxidanyl-phenyl)propanoylamino]-3,3-dimethyl-butanamide Openeye Name: (2S)-N-[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]-2-[3-(4-hydroxy-3-iodo-phenyl)propanoylamino]-3,3-dimethyl-butanamide CAS Name: (2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[[3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]-3,3-dimethylbutanamide IUPAC Name: (2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-3,3-dimethylbutanamide Traditional Name: (2S)-N-[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-4-keto-3-(p-anisylamino)butyl]-2-[3-(4-hydroxy-3-iodo-phenyl)propanoylamino]-3,3-dimethyl-butyramide Formula: C47H58IN7O7 MolecularWeight: 959.91059

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)CCC4=CC(=C(C=C4)O)I)O)NCC5=CC=C(C=C5)OC

Isomeric SMILES

CC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)CCC4=CC(=C(C=C4)O)I)O)NCC5=CC=C(C=C5)OC

InChI

InChI=1S/C47H58IN7O7/c1-28(2)40(44(59)50-27-38-51-34-14-10-11-15-35(34)52-38)55-45(60)41(49-26-31-16-20-32(62-6)21-17-31)42(58)36(25-29-12-8-7-9-13-29)53-46(61)43(47(3,4)5)54-39(57)23-19-30-18-22-37(56)33(48)24-30/h7-18,20-22,24,28,36,40-43,49,56,58H,19,23,25-27H2,1-6H3,(H,50,59)(H,51,52)(H,53,61)(H,54,57)(H,55,60)/t36-,40-,41+,42+,43+/m0/s1