5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[2-(4-azidophenyl)ethanoylamino]propanoyl]amino]-5-methyl-4-oxidanylidene-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide

Systemtic Name: 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[2-(4-azidophenyl)ethanoylamino]propanoyl]amino]-5-methyl-4-oxidanylidene-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide Openeye Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(4-azidophenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide CAS Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(4-azidophenyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(4-azidophenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide Traditional Name: 5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(4-azidophenyl)acetyl]amino]propanoyl]amino]-4-keto-5-methyl-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]valeramide Formula: C42H51N9O7S MolecularWeight: 825.97544

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1C(OC2=C(C=C(C=C2)OCCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)N(C1=O)C)C5=CC=CC=C5)NC(=O)CC6=CC=C(C=C6)N=[N+]=[N-]

Isomeric SMILES

C[C@@H](C(=O)N[C@@H]1[C@@H](OC2=C(C=C(C=C2)OCCCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N(C1=O)C)C5=CC=CC=C5)NC(=O)CC6=CC=C(C=C6)N=[N+]=[N-]

InChI

InChI=1S/C42H51N9O7S/c1-26(45-36(53)23-27-15-17-29(18-16-27)49-50-43)40(54)47-38-39(28-11-5-3-6-12-28)58-33-20-19-30(24-32(33)51(2)41(38)55)57-22-10-4-9-21-44-35(52)14-8-7-13-34-37-31(25-59-34)46-42(56)48-37/h3,5-6,11-12,15-20,24,26,31,34,37-39H,4,7-10,13-14,21-23,25H2,1-2H3,(H,44,52)(H,45,53)(H,47,54)(H2,46,48,56)/t26-,31-,34-,37-,38+,39-/m0/s1