2-[4-carbamimidoyl-2-[2-[(1-pyrimidin-4-ylpiperidin-4-yl)carbonylamino]ethoxy]phenyl]propanoic acid

Systemtic Name: 2-[4-carbamimidoyl-2-[2-[(1-pyrimidin-4-ylpiperidin-4-yl)carbonylamino]ethoxy]phenyl]propanoic acid Openeye Name: 2-[4-carbamimidoyl-2-[2-[(1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid CAS Name: 2-[4-carbamimidoyl-2-[2-[[oxo-[1-(4-pyrimidinyl)-4-piperidinyl]methyl]amino]ethoxy]phenyl]propanoic acid IUPAC Name: 2-[4-carbamimidoyl-2-[2-[(1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid Traditional Name: 2-[4-amidino-2-[2-[[1-(4-pyrimidyl)isonipecotoyl]amino]ethoxy]phenyl]propionic acid Formula: C22H28N6O4 MolecularWeight: 440.49552

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C=C(C=C1)C(=N)N)OCCNC(=O)C2CCN(CC2)C3=NC=NC=C3)C(=O)O

Isomeric SMILES

CC(C1=C(C=C(C=C1)C(=N)N)OCCNC(=O)C2CCN(CC2)C3=NC=NC=C3)C(=O)O

InChI

InChI=1S/C22H28N6O4/c1-14(22(30)31)17-3-2-16(20(23)24)12-18(17)32-11-8-26-21(29)15-5-9-28(10-6-15)19-4-7-25-13-27-19/h2-4,7,12-15H,5-6,8-11H2,1H3,(H3,23,24)(H,26,29)(H,30,31)