Molecule ID: 25195448

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid

Description: The molecule is a cell permeable inhibitor for caspase proteases. It has a role as a protease inhibitor. It contains a biotinyl group.

SMILES: CC(C)[C@H](N=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(=O)CF

SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][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][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][F]

InChI: InChI=1S/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: 0.2