2-(phenylsulfonylamino)-3-[[4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)phenyl]carbonylamino]propanoic acid

Systemtic Name: 2-(phenylsulfonylamino)-3-[[4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)phenyl]carbonylamino]propanoic acid Openeye Name: 2-(benzenesulfonamido)-3-[[4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoyl]amino]propanoic acid CAS Name: 2-(benzenesulfonamido)-3-[[oxo-[4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]phenyl]methyl]amino]propanoic acid IUPAC Name: 2-(benzenesulfonamido)-3-[[4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoyl]amino]propanoic acid Traditional Name: 2-(benzenesulfonamido)-3-[[4-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]benzoyl]amino]propionic acid Formula: C25H28N6O5S MolecularWeight: 524.59202

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C2=NC=CC=N2)C3=CC=C(C=C3)C(=O)NCC(C(=O)O)NS(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C2=NC=CC=N2)C3=CC=C(C=C3)C(=O)NCC(C(=O)O)NS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H28N6O5S/c32-23(28-18-22(24(33)34)29-37(35,36)21-6-2-1-3-7-21)19-8-10-20(11-9-19)30-14-5-15-31(17-16-30)25-26-12-4-13-27-25/h1-4,6-13,22,29H,5,14-18H2,(H,28,32)(H,33,34)