Molecule ID: 71627173

IUPAC Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[2-[2-[2-[2-[3-[2-[2-[3-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

Description: The molecule is an organic disulfide that is L-685,458 in which the C-terminal amide group is coupled to a biotin moiety via a long linker containing the disulfide group. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is an organic disulfide, a polyether, a secondary alcohol, a carbamate ester and a monocarboxylic acid amide. It derives from a biotin and a L-685,458.

SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=NCCCOCCOCCOCCCN=C(O)COCCOCCOCC(O)=NCCCOCCOCCOCCCN=C(O)CCSSCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][=C][Branch1][C][O][C][O][C][C][O][C][C][O][C][C][Branch1][C][O][=N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][=C][Branch1][C][O][C][C][S][S][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2]

InChI: InChI=1S/C82H130N10O20S3/c1-61(2)53-67(88-77(98)65(54-62-21-9-6-10-22-62)57-70(93)66(55-63-23-11-7-12-24-63)91-81(102)112-82(3,4)5)79(100)89-68(56-64-25-13-8-14-26-64)78(99)87-33-20-38-106-42-46-108-45-41-105-37-19-32-85-75(97)59-111-50-48-109-47-49-110-58-74(96)84-31-18-36-104-40-44-107-43-39-103-35-17-30-83-73(95)29-51-114-115-52-34-86-72(94)28-16-15-27-71-76-69(60-113-71)90-80(101)92-76/h6-14,21-26,61,65-71,76,93H,15-20,27-60H2,1-5H3,(H,83,95)(H,84,96)(H,85,97)(H,86,94)(H,87,99)(H,88,98)(H,89,100)(H,91,102)(H2,90,92,101)/t65-,66+,67+,68+,69+,70-,71+,76+/m1/s1

Molecular Properties:
- Polar Surface Area: 462.0 Ų
- LogP: 4.9