(2S)-3-methyl-2-[[4-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylphenyl]carbonylamino]butanoic acid

Systemtic Name: (2S)-3-methyl-2-[[4-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylphenyl]carbonylamino]butanoic acid Openeye Name: (2S)-3-methyl-2-[[4-[4-(8-quinolylsulfonyl)piperazin-1-yl]sulfonylbenzoyl]amino]butanoic acid CAS Name: (2S)-3-methyl-2-[[oxo-[4-[[4-(8-quinolinylsulfonyl)-1-piperazinyl]sulfonyl]phenyl]methyl]amino]butanoic acid IUPAC Name: (2S)-3-methyl-2-[[4-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid Traditional Name: (2S)-3-methyl-2-[[4-[4-(8-quinolylsulfonyl)piperazino]sulfonylbenzoyl]amino]butyric acid Formula: C25H28N4O7S2 MolecularWeight: 560.64242

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC4=C3N=CC=C4

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC4=C3N=CC=C4

InChI

InChI=1S/C25H28N4O7S2/c1-17(2)22(25(31)32)27-24(30)19-8-10-20(11-9-19)37(33,34)28-13-15-29(16-14-28)38(35,36)21-7-3-5-18-6-4-12-26-23(18)21/h3-12,17,22H,13-16H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1