tritert-butyl 10-(2-azanylpropanoyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

Systemtic Name: tritert-butyl 10-(2-azanylpropanoyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Openeye Name: tritert-butyl 10-(2-aminopropanoyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CAS Name: 10-(2-amino-1-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 10-(2-aminopropanoyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Traditional Name: 10-alanyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Formula: C26H49N5O7 MolecularWeight: 543.69656

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N

Isomeric SMILES

CC(C(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N

InChI

InChI=1S/C26H49N5O7/c1-19(27)20(32)28-11-13-29(21(33)36-24(2,3)4)15-17-31(23(35)38-26(8,9)10)18-16-30(14-12-28)22(34)37-25(5,6)7/h19H,11-18,27H2,1-10H3