Molecule ID: 70678765

IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylbutanamide

Description: The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a primary alcohol, a secondary alcohol, a ketone, an epoxide and a monocarboxylic acid amide.

SMILES: CC(C)CC(O)=N[C@H](C(O)=NC(CC(C)C)C(=O)C1(CO)CO1)[C@@H](C)O

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

InChI: InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)/t12-,13?,15+,18?/m1/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 0.2