5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[2-[(2R,3S)-4-oxidanylidene-2-phenyl-3-[[(2S)-2-[2-[4-(phenylcarbonyl)phenyl]ethanoylamino]propanoyl]amino]-2,3-dihydro-1,5-benzoxazepin-5-yl]ethanoylamino]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-[2-[(2R,3S)-4-oxidanylidene-2-phenyl-3-[[(2S)-2-[2-[4-(phenylcarbonyl)phenyl]ethanoylamino]propanoyl]amino]-2,3-dihydro-1,5-benzoxazepin-5-yl]ethanoylamino]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-[[2-[(2R,3S)-3-[[(2S)-2-[[2-(4-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]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-[[2-[(2R,3S)-3-[[(2S)-2-[[2-(4-benzoylphenyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]-1-oxoethyl]amino]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-[[2-[(2R,3S)-3-[[(2S)-2-[[2-(4-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]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-[[2-[(2R,3S)-3-[[(2S)-2-[[2-(4-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-keto-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]valeramide Formula: C50H57N7O8S MolecularWeight: 916.09468

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1C(OC2=CC=CC=C2N(C1=O)CC(=O)NCCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)C5=CC=CC=C5)NC(=O)CC6=CC=C(C=C6)C(=O)C7=CC=CC=C7

Isomeric SMILES

C[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=CC=C2N(C1=O)CC(=O)NCCCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)C5=CC=CC=C5)NC(=O)CC6=CC=C(C=C6)C(=O)C7=CC=CC=C7

InChI

InChI=1S/C50H57N7O8S/c1-32(53-42(59)29-33-23-25-35(26-24-33)46(61)34-15-5-2-6-16-34)48(62)55-45-47(36-17-7-3-8-18-36)65-39-20-10-9-19-38(39)57(49(45)63)30-43(60)52-28-14-4-13-27-51-41(58)22-12-11-21-40-44-37(31-66-40)54-50(64)56-44/h2-3,5-10,15-20,23-26,32,37,40,44-45,47H,4,11-14,21-22,27-31H2,1H3,(H,51,58)(H,52,60)(H,53,59)(H,55,62)(H2,54,56,64)/t32-,37-,40-,44-,45-,47+/m0/s1