(2S)-2-[methyl-(4-phenylphenyl)sulfonyl-amino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazol-3-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-[methyl-(4-phenylphenyl)sulfonyl-amino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazol-3-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[methyl-(4-phenylphenyl)sulfonyl-amino]-3-[[5-[4-(2-pyridylamino)butyl]-4,5-dihydroisoxazole-3-carbonyl]amino]propanoic acid CAS Name: (2S)-2-[methyl-(4-phenylphenyl)sulfonylamino]-3-[[oxo-[5-[4-(2-pyridinylamino)butyl]-4,5-dihydroisoxazol-3-yl]methyl]amino]propanoic acid IUPAC Name: (2S)-2-[methyl-(4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid Traditional Name: (2S)-2-[methyl-(4-phenylphenyl)sulfonyl-amino]-3-[[5-[4-(2-pyridylamino)butyl]-2-isoxazoline-3-carbonyl]amino]propionic acid Formula: C29H33N5O6S MolecularWeight: 579.66722

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(CNC(=O)C1=NOC(C1)CCCCNC2=CC=CC=N2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4

Isomeric SMILES

CN([C@@H](CNC(=O)C1=NOC(C1)CCCCNC2=CC=CC=N2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C29H33N5O6S/c1-34(41(38,39)24-15-13-22(14-16-24)21-9-3-2-4-10-21)26(29(36)37)20-32-28(35)25-19-23(40-33-25)11-5-7-17-30-27-12-6-8-18-31-27/h2-4,6,8-10,12-16,18,23,26H,5,7,11,17,19-20H2,1H3,(H,30,31)(H,32,35)(H,36,37)/t23?,26-/m0/s1