4-[[3-[(1S)-2-oxidanidyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethyl]-1H-indol-6-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: 4-[[3-[(1S)-2-oxidanidyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethyl]-1H-indol-6-yl]amino]-4-oxidanylidene-butanoate Openeye Name: 4-[[3-[(1S)-2-oxido-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethyl]-1H-indol-6-yl]amino]-4-oxo-butanoate CAS Name: 4-[[3-[(1S)-2-oxido-2-oxo-1-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]ethyl]-1H-indol-6-yl]amino]-4-oxobutanoate IUPAC Name: 4-[[3-[(1S)-2-oxido-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethyl]-1H-indol-6-yl]amino]-4-oxobutanoate Traditional Name: 4-keto-4-[[3-[(1S)-2-keto-2-oxido-1-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]ethyl]-1H-indol-6-yl]amino]butyrate Formula: C23H25N6O5- MolecularWeight: 465.4818

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC=N2)C(C3=CNC4=C3C=CC(=C4)NC(=O)CCC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC=N2)[C@@H](C3=CNC4=C3C=CC(=C4)NC(=O)CCC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C23H26N6O5/c30-19(5-6-20(31)32)27-15-3-4-16-17(14-26-18(16)13-15)21(22(33)34)28-9-2-10-29(12-11-28)23-24-7-1-8-25-23/h1,3-4,7-8,13-14,21,26H,2,5-6,9-12H2,(H,27,30)(H,31,32)(H,33,34)/p-1/t21-/m0/s1