Molecule ID: 2733491

IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide;sulfuric acid

Description: The molecule is a peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has a role as a calpain inhibitor, a cathepsin B inhibitor, an EC 3.4.21.4 (trypsin) inhibitor and a serine protease inhibitor.

SMILES: CC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C=O)CCCNC(=N)N.CC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C=O)CCCNC(=N)N.O=S(=O)(O)O

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

InChI: InChI=1S/2C20H38N6O4.H2O4S/c2*1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/t2*15-,16-,17-;/m00./s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: nan