(3S)-7-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-3-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid

Systemtic Name: (3S)-7-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-3-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid Openeye Name: (3S)-7-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-(p-tolylsulfonylamino)propylidene]amino]-3-[isobutyl(p-tolylsulfonyl)amino]heptanoic acid CAS Name: (3S)-7-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-3-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid IUPAC Name: (3S)-7-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-3-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid Traditional Name: (3S)-7-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-(tosylamino)propylidene]amino]-3-[isobutyl(tosyl)amino]enanthic acid Formula: C37H46N6O6S2 MolecularWeight: 734.92774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CNC3=CC=CC=C32)C(=NCCCCC(CC(=O)O)N(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C)NC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=NCCCC[C@@H](CC(=O)O)N(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C)NC#N

InChI

InChI=1S/C37H46N6O6S2/c1-26(2)24-43(51(48,49)32-18-14-28(4)15-19-32)30(22-36(44)45)9-7-8-20-39-37(41-25-38)35(21-29-23-40-34-11-6-5-10-33(29)34)42-50(46,47)31-16-12-27(3)13-17-31/h5-6,10-19,23,26,30,35,40,42H,7-9,20-22,24H2,1-4H3,(H,39,41)(H,44,45)/t30-,35-/m0/s1