3-[[3-fluoranyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]carbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[[3-fluoranyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]carbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 2-(benzyloxycarbonylamino)-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid CAS Name: 3-[[[3-fluoro-4-[4-(2-pyrimidinyl)-1-piperazinyl]phenyl]-oxomethyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 2-(benzyloxycarbonylamino)-3-[[3-fluoro-4-[4-(2-pyrimidyl)piperazino]benzoyl]amino]propionic acid Formula: C26H27FN6O5 MolecularWeight: 522.528183

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NCC(C(=O)O)NC(=O)OCC3=CC=CC=C3)F)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NCC(C(=O)O)NC(=O)OCC3=CC=CC=C3)F)C4=NC=CC=N4

InChI

InChI=1S/C26H27FN6O5/c27-20-15-19(7-8-22(20)32-11-13-33(14-12-32)25-28-9-4-10-29-25)23(34)30-16-21(24(35)36)31-26(37)38-17-18-5-2-1-3-6-18/h1-10,15,21H,11-14,16-17H2,(H,30,34)(H,31,37)(H,35,36)