(2S)-2-[[(3R,5S)-3-(1-adamantylmethyl)-4-ethanoyl-2,7-bis(oxidanylidene)-1-(phenylmethyl)-5,6-dihydro-3H-1,4-benzodiazonin-5-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-[[(3R,5S)-3-(1-adamantylmethyl)-4-ethanoyl-2,7-bis(oxidanylidene)-1-(phenylmethyl)-5,6-dihydro-3H-1,4-benzodiazonin-5-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid CAS Name: (2S)-2-[[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-2,7-dioxo-1-(phenylmethyl)-5,6-dihydro-3H-1,4-benzodiazonin-5-yl]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid Traditional Name: (2S)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-diketo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propionic acid Formula: C35H41N3O6 MolecularWeight: 599.71654

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NC(=O)C1CC(=O)C2=CC=CC=C2N(C(=O)C(N1C(=O)C)CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6

Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(=O)C2=CC=CC=C2N(C(=O)[C@H](N1C(=O)C)CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6

InChI

InChI=1S/C35H41N3O6/c1-21(34(43)44)36-32(41)29-15-31(40)27-10-6-7-11-28(27)37(20-23-8-4-3-5-9-23)33(42)30(38(29)22(2)39)19-35-16-24-12-25(17-35)14-26(13-24)18-35/h3-11,21,24-26,29-30H,12-20H2,1-2H3,(H,36,41)(H,43,44)/t21-,24?,25?,26?,29-,30+,35?/m0/s1