(2S)-2-azanyl-N,N'-bis[6-[5-[9,9-dimethyl-3,7-bis(oxidanylidene)-2,4,6,8-tetrazabicyclo[3.3.1]nonan-5-yl]pentanoylamino]hexyl]pentanediamide

Systemtic Name: (2S)-2-azanyl-N,N'-bis[6-[5-[9,9-dimethyl-3,7-bis(oxidanylidene)-2,4,6,8-tetrazabicyclo[3.3.1]nonan-5-yl]pentanoylamino]hexyl]pentanediamide Openeye Name: (2S)-2-amino-N,N'-bis[6-[5-(9,9-dimethyl-3,7-dioxo-2,4,6,8-tetrazabicyclo[3.3.1]nonan-5-yl)pentanoylamino]hexyl]pentanediamide CAS Name: (2S)-2-amino-N,N'-bis[6-[[5-(9,9-dimethyl-3,7-dioxo-2,4,6,8-tetrazabicyclo[3.3.1]nonan-5-yl)-1-oxopentyl]amino]hexyl]pentanediamide IUPAC Name: (2S)-2-amino-N,N'-bis[6-[5-(9,9-dimethyl-3,7-dioxo-2,4,6,8-tetrazabicyclo[3.3.1]nonan-5-yl)pentanoylamino]hexyl]pentanediamide Traditional Name: (2S)-2-amino-N,N'-bis[6-[5-(3,7-diketo-9,9-dimethyl-2,4,6,8-tetrazabicyclo[3.3.1]nonan-5-yl)pentanoylamino]hexyl]glutaramide Formula: C41H73N13O8 MolecularWeight: 876.10062

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2NC(=O)NC1(NC(=O)N2)CCCCC(=O)NCCCCCCNC(=O)CCC(C(=O)NCCCCCCNC(=O)CCCCC34C(C(NC(=O)N3)NC(=O)N4)(C)C)N)C

Isomeric SMILES

CC1(C2NC(=O)NC1(NC(=O)N2)CCCCC(=O)NCCCCCCNC(=O)CC[C@@H](C(=O)NCCCCCCNC(=O)CCCCC34C(C(NC(=O)N3)NC(=O)N4)(C)C)N)C

InChI

InChI=1S/C41H73N13O8/c1-38(2)32-47-34(59)51-40(38,52-35(60)48-32)21-11-9-17-28(55)43-23-13-5-6-15-25-45-30(57)20-19-27(42)31(58)46-26-16-8-7-14-24-44-29(56)18-10-12-22-41-39(3,4)33(49-36(61)53-41)50-37(62)54-41/h27,32-33H,5-26,42H2,1-4H3,(H,43,55)(H,44,56)(H,45,57)(H,46,58)(H2,47,51,59)(H2,48,52,60)(H2,49,53,61)(H2,50,54,62)/t27-,32?,33?,40?,41?/m0/s1