ethyl 3-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 3-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 1-ethyl-2-methyl-3-[2-[[(1S)-1-methylpropyl]carbamoylamino]-2-oxo-ethyl]benzimidazol-1-ium-5-carboxylate CAS Name: 3-[2-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl]-1-ethyl-2-methyl-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 3-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate Traditional Name: 1-ethyl-3-[2-keto-2-[[(1S)-1-methylpropyl]carbamoylamino]ethyl]-2-methyl-benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C20H29N4O4+ MolecularWeight: 389.46866

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)NC(=O)CN1C(=[N+](C2=C1C=C(C=C2)C(=O)OCC)CC)C

Isomeric SMILES

CC[C@H](C)NC(=O)NC(=O)CN1C(=[N+](C2=C1C=C(C=C2)C(=O)OCC)CC)C

InChI

InChI=1S/C20H28N4O4/c1-6-13(4)21-20(27)22-18(25)12-24-14(5)23(7-2)16-10-9-15(11-17(16)24)19(26)28-8-3/h9-11,13H,6-8,12H2,1-5H3,(H-,21,22,25,27)/p+1/t13-/m0/s1