ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-bis(oxidanylidene)propan-2-yl]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]-2-nitro-propanedioate

Systemtic Name: ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-bis(oxidanylidene)propan-2-yl]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]-2-nitro-propanedioate Openeye Name: ditert-butyl 2-[4-(allylamino)-6-(2-tert-butoxy-1-tert-butoxycarbonyl-1-nitro-2-oxo-ethyl)-1,3,5-triazin-2-yl]-2-nitro-propanedioate CAS Name: 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]-2-nitropropanedioic acid ditert-butyl ester IUPAC Name: ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]-2-nitropropanedioate Traditional Name: 2-[4-(allylamino)-6-(2-tert-butoxy-1-tert-butoxycarbonyl-2-keto-1-nitro-ethyl)-s-triazin-2-yl]-2-nitro-malonic acid ditert-butyl ester Formula: C28H42N6O12 MolecularWeight: 654.66608

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)NCC=C)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)NCC=C)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C28H42N6O12/c1-14-15-29-22-31-16(27(33(39)40,18(35)43-23(2,3)4)19(36)44-24(5,6)7)30-17(32-22)28(34(41)42,20(37)45-25(8,9)10)21(38)46-26(11,12)13/h14H,1,15H2,2-13H3,(H,29,30,31,32)