(2S)-2-[(2,6-dimethyl-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazol-3-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-[(2,6-dimethyl-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazol-3-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[(2,6-dimethyl-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydroisoxazole-3-carbonyl]amino]propanoic acid CAS Name: (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydroisoxazol-3-yl]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid Traditional Name: (2S)-2-[(2,6-dimethyl-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-2-isoxazoline-3-carbonyl]amino]propionic acid Formula: C28H34N6O6S MolecularWeight: 582.67116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=NOC(C2)CCCCNC3=NC=CN3)C(=O)O)C)C4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(C2)CCCCNC3=NC=CN3)C(=O)O)C)C4=CC=CC=C4

InChI

InChI=1S/C28H34N6O6S/c1-18-14-21(20-8-4-3-5-9-20)15-19(2)25(18)41(38,39)34-24(27(36)37)17-32-26(35)23-16-22(40-33-23)10-6-7-11-29-28-30-12-13-31-28/h3-5,8-9,12-15,22,24,34H,6-7,10-11,16-17H2,1-2H3,(H,32,35)(H,36,37)(H2,29,30,31)/t22?,24-/m0/s1