(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-N-[(1S)-4-[[azanyl(nitramido)methylidene]amino]-1-(1H-benzimidazol-2-yl)butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-N-[(1S)-4-[[azanyl(nitramido)methylidene]amino]-1-(1H-benzimidazol-2-yl)butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-N-[(1S)-4-[[amino(nitramido)methylene]amino]-1-(1H-benzimidazol-2-yl)butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid CAS Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-N-[(1S)-4-[[amino(nitramido)methylidene]amino]-1-(1H-benzimidazol-2-yl)butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid IUPAC Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-4-[[amino(nitramido)methylidene]amino]-1-(1H-benzimidazol-2-yl)butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid Traditional Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-N-[(1S)-4-[[amino(nitramido)methylene]amino]-1-(1H-benzimidazol-2-yl)butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid Formula: C37H41F6N9O9 MolecularWeight: 869.766759

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CCCN=C(N)N[N+](=O)[O-])C4=NC5=CC=CC=C5N4)N)C)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N[N+](=O)[O-])C4=NC5=CC=CC=C5N4)N)C)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C33H39N9O5.2C2HF3O2/c1-19-14-23(43)15-20(2)24(19)17-25(34)32(45)41-18-22-9-4-3-8-21(22)16-29(41)31(44)39-28(12-7-13-36-33(35)40-42(46)47)30-37-26-10-5-6-11-27(26)38-30;2*3-2(4,5)1(6)7/h3-6,8-11,14-15,25,28-29,43H,7,12-13,16-18,34H2,1-2H3,(H,37,38)(H,39,44)(H3,35,36,40);2*(H,6,7)/t25-,28-,29-;;/m0../s1