3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]carbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoic acid

Systemtic Name: 3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]carbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoic acid Openeye Name: 3-[[4-[3-(pyrimidin-2-ylamino)-1-piperidyl]benzoyl]amino]-2-(2-thienylsulfonylamino)propanoic acid CAS Name: 3-[[oxo-[4-[3-(2-pyrimidinylamino)-1-piperidinyl]phenyl]methyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid IUPAC Name: 3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid Traditional Name: 3-[[4-[3-(2-pyrimidylamino)piperidino]benzoyl]amino]-2-(2-thienylsulfonylamino)propionic acid Formula: C23H26N6O5S2 MolecularWeight: 530.61974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=CC=C(C=C2)C(=O)NCC(C(=O)O)NS(=O)(=O)C3=CC=CS3)NC4=NC=CC=N4

Isomeric SMILES

C1CC(CN(C1)C2=CC=C(C=C2)C(=O)NCC(C(=O)O)NS(=O)(=O)C3=CC=CS3)NC4=NC=CC=N4

InChI

InChI=1S/C23H26N6O5S2/c30-21(26-14-19(22(31)32)28-36(33,34)20-5-2-13-35-20)16-6-8-18(9-7-16)29-12-1-4-17(15-29)27-23-24-10-3-11-25-23/h2-3,5-11,13,17,19,28H,1,4,12,14-15H2,(H,26,30)(H,31,32)(H,24,25,27)