(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(1-benzofuran-2-ylcarbonylamino)propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanimidate

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(1-benzofuran-2-ylcarbonylamino)propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanimidate Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(benzofuran-2-carbonylamino)propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanimidate CAS Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-benzofuranyl(oxo)methyl]amino]-1-oxopropyl]amino]-2-cyclohexyl-1-oxoethyl]amino]-3-(1-methyl-3-pyridin-1-iumyl)propanimidate IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(1-benzofuran-2-carbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanimidate Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(benzofuran-2-carbonylamino)propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propionimidate Formula: C35H40N6O5 MolecularWeight: 624.7293

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)CC(C(=N)[O-])NC(=O)C(C2CCCCC2)NC(=O)C(CC3=CC=C(C=C3)N)NC(=O)C4=CC5=CC=CC=C5O4

Isomeric SMILES

C[N+]1=CC=CC(=C1)C[C@@H](C(=N)[O-])NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC3=CC=C(C=C3)N)NC(=O)C4=CC5=CC=CC=C5O4

InChI

InChI=1S/C35H40N6O5/c1-41-17-7-8-23(21-41)19-27(32(37)42)38-35(45)31(24-9-3-2-4-10-24)40-33(43)28(18-22-13-15-26(36)16-14-22)39-34(44)30-20-25-11-5-6-12-29(25)46-30/h5-8,11-17,20-21,24,27-28,31H,2-4,9-10,18-19,36H2,1H3,(H4-,37,38,39,40,42,43,44,45)/t27-,28-,31-/m0/s1