3-[[1-[2-(isoquinolin-1-ylcarbonylamino)propanoyl]-4-propan-2-ylsulfonyl-piperazin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[[1-[2-(isoquinolin-1-ylcarbonylamino)propanoyl]-4-propan-2-ylsulfonyl-piperazin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 3-[[4-isopropylsulfonyl-1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxo-butanoic acid CAS Name: 3-[[[1-[2-[[1-isoquinolinyl(oxo)methyl]amino]-1-oxopropyl]-4-propan-2-ylsulfonyl-2-piperazinyl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid Traditional Name: 3-[[4-isopropylsulfonyl-1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-keto-butyric acid Formula: C25H31N5O8S MolecularWeight: 561.60734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)N1CCN(C(C1)C(=O)NC(CC(=O)O)C=O)C(=O)C(C)NC(=O)C2=NC=CC3=CC=CC=C32

Isomeric SMILES

CC(C)S(=O)(=O)N1CCN(C(C1)C(=O)NC(CC(=O)O)C=O)C(=O)C(C)NC(=O)C2=NC=CC3=CC=CC=C32

InChI

InChI=1S/C25H31N5O8S/c1-15(2)39(37,38)29-10-11-30(20(13-29)23(34)28-18(14-31)12-21(32)33)25(36)16(3)27-24(35)22-19-7-5-4-6-17(19)8-9-26-22/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,27,35)(H,28,34)(H,32,33)