(E,3S)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]carbonylamino]-5-methylsulfonyl-pent-4-enoic acid

Systemtic Name: (E,3S)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]carbonylamino]-5-methylsulfonyl-pent-4-enoic acid Openeye Name: (E,3S)-3-[[(5R)-5-isopropyl-3-(1-isoquinolyl)-4H-isoxazole-5-carbonyl]amino]-5-methylsulfonyl-pent-4-enoic acid CAS Name: (E,3S)-3-[[[(5R)-3-(1-isoquinolinyl)-5-propan-2-yl-4H-isoxazol-5-yl]-oxomethyl]amino]-5-methylsulfonyl-4-pentenoic acid IUPAC Name: (E,3S)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid Traditional Name: (E,3S)-3-[[(5R)-5-isopropyl-3-(1-isoquinolyl)-2-isoxazoline-5-carbonyl]amino]-5-mesyl-pent-4-enoic acid Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)NC(CC(=O)O)C=CS(=O)(=O)C

Isomeric SMILES

CC(C)[C@]1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)/C=C/S(=O)(=O)C

InChI

InChI=1S/C22H25N3O6S/c1-14(2)22(21(28)24-16(12-19(26)27)9-11-32(3,29)30)13-18(25-31-22)20-17-7-5-4-6-15(17)8-10-23-20/h4-11,14,16H,12-13H2,1-3H3,(H,24,28)(H,26,27)/b11-9+/t16-,22-/m1/s1