(2S)-2-[(2-bromanyl-3-oxidanylidene-spiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-cyclopropylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

Systemtic Name: (2S)-2-[(2-bromanyl-3-oxidanylidene-spiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-cyclopropylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid Openeye Name: (2S)-2-[(2-bromo-3-oxo-spiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-cyclopropylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid CAS Name: (2S)-2-[(2-bromo-3-oxo-1-spiro[3.5]non-1-enyl)amino]-3-[4-(2-cyclopropyl-3-imidazo[4,5-b]pyridinyl)phenyl]propanoic acid IUPAC Name: (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-cyclopropylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid Traditional Name: (2S)-2-[(2-bromo-3-keto-spiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-cyclopropylimidazo[4,5-b]pyridin-3-yl)phenyl]propionic acid Formula: C27H27BrN4O3 MolecularWeight: 535.43228

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2(CC1)C(=C(C2=O)Br)NC(CC3=CC=C(C=C3)N4C(=NC5=C4N=CC=C5)C6CC6)C(=O)O

Isomeric SMILES

C1CCC2(CC1)C(=C(C2=O)Br)N[C@@H](CC3=CC=C(C=C3)N4C(=NC5=C4N=CC=C5)C6CC6)C(=O)O

InChI

InChI=1S/C27H27BrN4O3/c28-21-22(27(23(21)33)12-2-1-3-13-27)30-20(26(34)35)15-16-6-10-18(11-7-16)32-24(17-8-9-17)31-19-5-4-14-29-25(19)32/h4-7,10-11,14,17,20,30H,1-3,8-9,12-13,15H2,(H,34,35)/t20-/m0/s1