(3S)-3-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-oxidanylidene-4-[(phenylmethyl)amino]butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (3S)-3-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-oxidanylidene-4-[(phenylmethyl)amino]butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxo-butanoic acid; 2,2,2-trifluoroacetic acid CAS Name: (3S)-3-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-oxo-4-[(phenylmethyl)amino]butanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-keto-butyric acid; 2,2,2-trifluoroacetic acid Formula: C34H37F3N4O8 MolecularWeight: 686.67479

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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)C(=O)NCC4=CC=CC=C4)N)C)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)C(=O)NCC4=CC=CC=C4)N)C)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C32H36N4O6.C2HF3O2/c1-19-12-24(37)13-20(2)25(19)15-26(33)32(42)36-18-23-11-7-6-10-22(23)14-28(36)31(41)35-27(16-29(38)39)30(40)34-17-21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-13,26-28,37H,14-18,33H2,1-2H3,(H,34,40)(H,35,41)(H,38,39);(H,6,7)/t26-,27-,28-;/m0./s1