3-[3-[[2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-1,3-thiazolidine-4-carboxylic acid

Systemtic Name: 3-[3-[[2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-1,3-thiazolidine-4-carboxylic acid Openeye Name: 3-[2-hydroxy-3-[[2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]thiazolidine-4-carboxylic acid CAS Name: 3-[2-hydroxy-3-[[2-[[2-(5-isoquinolinyloxy)-1-oxoethyl]amino]-3-(methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-4-thiazolidinecarboxylic acid IUPAC Name: 3-[2-hydroxy-3-[[2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid Traditional Name: 3-[2-hydroxy-3-[[2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-(methylthio)propanoyl]amino]-4-phenyl-butanoyl]thiazolidine-4-carboxylic acid Formula: C29H32N4O7S2 MolecularWeight: 612.71698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCC(C(=O)NC(CC1=CC=CC=C1)C(C(=O)N2CSCC2C(=O)O)O)NC(=O)COC3=CC=CC4=C3C=CN=C4

Isomeric SMILES

CSCC(C(=O)NC(CC1=CC=CC=C1)C(C(=O)N2CSCC2C(=O)O)O)NC(=O)COC3=CC=CC4=C3C=CN=C4

InChI

InChI=1S/C29H32N4O7S2/c1-41-15-22(31-25(34)14-40-24-9-5-8-19-13-30-11-10-20(19)24)27(36)32-21(12-18-6-3-2-4-7-18)26(35)28(37)33-17-42-16-23(33)29(38)39/h2-11,13,21-23,26,35H,12,14-17H2,1H3,(H,31,34)(H,32,36)(H,38,39)