(2S,4S,5R)-5-(1,3-benzothiazol-2-yl)-1-(3-bromanyl-4-tert-butyl-phenyl)carbonyl-2-(2-methylpropyl)-4-pyrazin-2-yl-pyrrolidine-2-carboxylic acid

Systemtic Name: (2S,4S,5R)-5-(1,3-benzothiazol-2-yl)-1-(3-bromanyl-4-tert-butyl-phenyl)carbonyl-2-(2-methylpropyl)-4-pyrazin-2-yl-pyrrolidine-2-carboxylic acid Openeye Name: (2S,4S,5R)-5-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-tert-butyl-benzoyl)-2-isobutyl-4-pyrazin-2-yl-pyrrolidine-2-carboxylic acid CAS Name: (2S,4S,5R)-5-(1,3-benzothiazol-2-yl)-1-[(3-bromo-4-tert-butylphenyl)-oxomethyl]-2-(2-methylpropyl)-4-(2-pyrazinyl)-2-pyrrolidinecarboxylic acid IUPAC Name: (2S,4S,5R)-5-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid Traditional Name: (2S,4S,5R)-5-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-tert-butyl-benzoyl)-2-isobutyl-4-pyrazin-2-yl-proline Formula: C31H33BrN4O3S MolecularWeight: 621.58772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1(CC(C(N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)Br)C3=NC4=CC=CC=C4S3)C5=NC=CN=C5)C(=O)O

Isomeric SMILES

CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)Br)C3=NC4=CC=CC=C4S3)C5=NC=CN=C5)C(=O)O

InChI

InChI=1S/C31H33BrN4O3S/c1-18(2)15-31(29(38)39)16-20(24-17-33-12-13-34-24)26(27-35-23-8-6-7-9-25(23)40-27)36(31)28(37)19-10-11-21(22(32)14-19)30(3,4)5/h6-14,17-18,20,26H,15-16H2,1-5H3,(H,38,39)/t20-,26-,31+/m1/s1