(2S)-3-[4-[4-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxidanylidene-pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: (2S)-3-[4-[4-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxidanylidene-pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: (2S)-3-[4-[4-[(1,3-benzoxazol-2-ylamino)methyl]-1-piperidyl]-5-methyl-2-oxo-pyrimidin-1-yl]-2-(benzyloxycarbonylamino)propanoic acid CAS Name: (2S)-3-[4-[4-[(1,3-benzoxazol-2-ylamino)methyl]-1-piperidinyl]-5-methyl-2-oxo-1-pyrimidinyl]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: (2S)-3-[4-[4-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: (2S)-3-[4-[4-[(1,3-benzoxazol-2-ylamino)methyl]piperidino]-2-keto-5-methyl-pyrimidin-1-yl]-2-(benzyloxycarbonylamino)propionic acid Formula: C29H32N6O6 MolecularWeight: 560.60098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)N=C1N2CCC(CC2)CNC3=NC4=CC=CC=C4O3)CC(C(=O)O)NC(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC1=CN(C(=O)N=C1N2CCC(CC2)CNC3=NC4=CC=CC=C4O3)C[C@@H](C(=O)O)NC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C29H32N6O6/c1-19-16-35(17-23(26(36)37)32-29(39)40-18-21-7-3-2-4-8-21)28(38)33-25(19)34-13-11-20(12-14-34)15-30-27-31-22-9-5-6-10-24(22)41-27/h2-10,16,20,23H,11-15,17-18H2,1H3,(H,30,31)(H,32,39)(H,36,37)/t23-/m0/s1