(3R)-3-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-(1-methylbenzimidazol-2-yl)propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (3R)-3-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-(1-methylbenzimidazol-2-yl)propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1-methylbenzimidazol-2-yl)propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: (3R)-3-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-3-(1-methyl-2-benzimidazolyl)propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1-methylbenzimidazol-2-yl)propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1-methylbenzimidazol-2-yl)propionic acid; 2,2,2-trifluoroacetic acid Formula: C36H37F6N5O9 MolecularWeight: 797.697499

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC(=O)O)C4=NC5=CC=CC=C5N4C)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](CC(=O)O)C4=NC5=CC=CC=C5N4C)N)C)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C32H35N5O5.2C2HF3O2/c1-18-12-22(38)13-19(2)23(18)15-24(33)32(42)37-17-21-9-5-4-8-20(21)14-28(37)31(41)35-26(16-29(39)40)30-34-25-10-6-7-11-27(25)36(30)3;2*3-2(4,5)1(6)7/h4-13,24,26,28,38H,14-17,33H2,1-3H3,(H,35,41)(H,39,40);2*(H,6,7)/t24-,26+,28-;;/m0../s1