1-[1-[[4-azanyl-2-(isoquinolin-1-ylcarbonylamino)-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-4-phenyl-butyl]pyrrolidine-2-carboxylic acid

Systemtic Name: 1-[1-[[4-azanyl-2-(isoquinolin-1-ylcarbonylamino)-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-4-phenyl-butyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[1-[[4-amino-2-(isoquinoline-1-carbonylamino)-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[1-[[4-amino-2-[[1-isoquinolinyl(oxo)methyl]amino]-1,4-dioxobutyl]amino]-2-hydroxy-4-phenylbutyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[1-[[4-amino-2-(isoquinoline-1-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[1-[[4-amino-2-(isoquinoline-1-carbonylamino)-4-keto-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]proline Formula: C29H33N5O6 MolecularWeight: 547.60222

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(C(CCC2=CC=CC=C2)O)NC(=O)C(CC(=O)N)NC(=O)C3=NC=CC4=CC=CC=C43)C(=O)O

Isomeric SMILES

C1CC(N(C1)C(C(CCC2=CC=CC=C2)O)NC(=O)C(CC(=O)N)NC(=O)C3=NC=CC4=CC=CC=C43)C(=O)O

InChI

InChI=1S/C29H33N5O6/c30-24(36)17-21(32-28(38)25-20-10-5-4-9-19(20)14-15-31-25)27(37)33-26(34-16-6-11-22(34)29(39)40)23(35)13-12-18-7-2-1-3-8-18/h1-5,7-10,14-15,21-23,26,35H,6,11-13,16-17H2,(H2,30,36)(H,32,38)(H,33,37)(H,39,40)