2-acetamido-N-[2-[[1-azanyl-3-(1-methylpyridin-1-ium-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-cyclohexyl-2-oxidanylidene-ethyl]-3-(4-carbamimidoylphenyl)propanamide

Systemtic Name: 2-acetamido-N-[2-[[1-azanyl-3-(1-methylpyridin-1-ium-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-cyclohexyl-2-oxidanylidene-ethyl]-3-(4-carbamimidoylphenyl)propanamide Openeye Name: 2-acetamido-N-[2-[[2-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]-2-oxo-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]-3-(4-carbamimidoylphenyl)propanamide CAS Name: 2-acetamido-N-[2-[[1-amino-3-(1-methyl-3-pyridin-1-iumyl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-(4-carbamimidoylphenyl)propanamide IUPAC Name: 2-acetamido-N-[2-[[1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-(4-carbamimidoylphenyl)propanamide Traditional Name: 2-acetamido-3-(4-amidinophenyl)-N-[2-[[2-amino-2-keto-1-[(1-methylpyridin-1-ium-3-yl)methyl]ethyl]amino]-1-cyclohexyl-2-keto-ethyl]propionamide Formula: C29H40N7O4+ MolecularWeight: 550.6724

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)C(=N)N)C(=O)NC(C2CCCCC2)C(=O)NC(CC3=C[N+](=CC=C3)C)C(=O)N

Isomeric SMILES

CC(=O)NC(CC1=CC=C(C=C1)C(=N)N)C(=O)NC(C2CCCCC2)C(=O)NC(CC3=C[N+](=CC=C3)C)C(=O)N

InChI

InChI=1S/C29H39N7O4/c1-18(37)33-24(15-19-10-12-22(13-11-19)26(30)31)28(39)35-25(21-8-4-3-5-9-21)29(40)34-23(27(32)38)16-20-7-6-14-36(2)17-20/h6-7,10-14,17,21,23-25H,3-5,8-9,15-16H2,1-2H3,(H7-,30,31,32,33,34,35,37,38,39,40)/p+1