2-[4-[1-[2-(1,3-benzoxazol-6-yl)-2-[(2-methylphenyl)amino]ethanoyl]-2-fluoranyl-pyrrolidin-1-ium-1-yl]carbonylpiperazin-1-yl]ethanoic acid

Systemtic Name: 2-[4-[1-[2-(1,3-benzoxazol-6-yl)-2-[(2-methylphenyl)amino]ethanoyl]-2-fluoranyl-pyrrolidin-1-ium-1-yl]carbonylpiperazin-1-yl]ethanoic acid Openeye Name: 2-[4-[1-[2-(1,3-benzoxazol-6-yl)-2-(2-methylanilino)acetyl]-2-fluoro-pyrrolidin-1-ium-1-carbonyl]piperazin-1-yl]acetic acid CAS Name: 2-[4-[[1-[2-(1,3-benzoxazol-6-yl)-2-(2-methylanilino)-1-oxoethyl]-2-fluoro-1-pyrrolidin-1-iumyl]-oxomethyl]-1-piperazinyl]acetic acid IUPAC Name: 2-[4-[1-[2-(1,3-benzoxazol-6-yl)-2-(2-methylanilino)acetyl]-2-fluoropyrrolidin-1-ium-1-carbonyl]piperazin-1-yl]acetic acid Traditional Name: 2-[4-[1-[2-(1,3-benzoxazol-6-yl)-2-(o-toluidino)acetyl]-2-fluoro-pyrrolidin-1-ium-1-carbonyl]piperazino]acetic acid Formula: C27H31FN5O5+ MolecularWeight: 524.563943

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(C2=CC3=C(C=C2)N=CO3)C(=O)[N+]4(CCCC4F)C(=O)N5CCN(CC5)CC(=O)O

Isomeric SMILES

CC1=CC=CC=C1NC(C2=CC3=C(C=C2)N=CO3)C(=O)[N+]4(CCCC4F)C(=O)N5CCN(CC5)CC(=O)O

InChI

InChI=1S/C27H30FN5O5/c1-18-5-2-3-6-20(18)30-25(19-8-9-21-22(15-19)38-17-29-21)26(36)33(14-4-7-23(33)28)27(37)32-12-10-31(11-13-32)16-24(34)35/h2-3,5-6,8-9,15,17,23,25,30H,4,7,10-14,16H2,1H3/p+1