3-[4-butanoyl-1-(diphenylmethyl)-3-(1H-indol-2-ylcarbonylamino)piperazin-1-ium-1-yl]-1,2,3-triazole-4-carboxylic acid

Systemtic Name: 3-[4-butanoyl-1-(diphenylmethyl)-3-(1H-indol-2-ylcarbonylamino)piperazin-1-ium-1-yl]-1,2,3-triazole-4-carboxylic acid Openeye Name: 3-[1-benzhydryl-4-butanoyl-3-(1H-indole-2-carbonylamino)piperazin-1-ium-1-yl]triazole-4-carboxylic acid CAS Name: 3-[1-(diphenylmethyl)-3-[[1H-indol-2-yl(oxo)methyl]amino]-4-(1-oxobutyl)-1-piperazin-1-iumyl]-4-triazolecarboxylic acid IUPAC Name: 3-[1-benzhydryl-4-butanoyl-3-(1H-indole-2-carbonylamino)piperazin-1-ium-1-yl]triazole-4-carboxylic acid Traditional Name: 3-[1-benzhydryl-4-butyryl-3-(1H-indole-2-carbonylamino)piperazin-1-ium-1-yl]triazole-4-carboxylic acid Formula: C33H34N7O4+ MolecularWeight: 592.66756

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CC[N+](CC1NC(=O)C2=CC3=CC=CC=C3N2)(C(C4=CC=CC=C4)C5=CC=CC=C5)N6C(=CN=N6)C(=O)O

Isomeric SMILES

CCCC(=O)N1CC[N+](CC1NC(=O)C2=CC3=CC=CC=C3N2)(C(C4=CC=CC=C4)C5=CC=CC=C5)N6C(=CN=N6)C(=O)O

InChI

InChI=1S/C33H33N7O4/c1-2-11-30(41)38-18-19-40(39-28(33(43)44)21-34-37-39,31(23-12-5-3-6-13-23)24-14-7-4-8-15-24)22-29(38)36-32(42)27-20-25-16-9-10-17-26(25)35-27/h3-10,12-17,20-21,29,31H,2,11,18-19,22H2,1H3,(H2-,35,36,42,43,44)/p+1