(2S)-3-[4-[[2,6-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S)-3-(phenylsulfonyl)-3-azabicyclo[2.2.2]octan-2-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-3-[4-[[2,6-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S)-3-(phenylsulfonyl)-3-azabicyclo[2.2.2]octan-2-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[(2S)-3-(benzenesulfonyl)-3-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid CAS Name: (2S)-2-[[[(2S)-3-(benzenesulfonyl)-3-azabicyclo[2.2.2]octan-2-yl]-oxomethyl]amino]-3-[4-[[(2,6-dichloro-4-pyridinyl)-oxomethyl]amino]phenyl]propanoic acid IUPAC Name: (2S)-2-[[(2S)-3-(benzenesulfonyl)-3-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid Traditional Name: (2S)-2-[[(2S)-3-besyl-3-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-[4-[(2,6-dichloroisonicotinoyl)amino]phenyl]propionic acid Formula: C29H28Cl2N4O6S MolecularWeight: 631.52682

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2CCC1C(N2S(=O)(=O)C3=CC=CC=C3)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=CC(=NC(=C5)Cl)Cl)C(=O)O

Isomeric SMILES

C1CC2CCC1[C@H](N2S(=O)(=O)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C5=CC(=NC(=C5)Cl)Cl)C(=O)O

InChI

InChI=1S/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/m0/s1