Molecule ID: 10021867

IUPAC Name: (2S,3S)-3-[[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

Description: The molecule is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.

SMILES: CCC(C)[C@H](N=C(O)[C@H]1O[C@@H]1C(=O)O)C(O)=NCCCc1c[nH]c(=N)[nH]1

SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@H1][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][C][C][=C][NH1][C][=Branch1][C][=N][NH1][Ring1][=Branch1]

InChI: InChI=1S/C16H25N5O5/c1-3-8(2)10(21-14(23)11-12(26-11)15(24)25)13(22)18-6-4-5-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t8?,10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 0.1