(E,4S)-4-[[(2S)-2-[[(2S)-3-ethyl-2-(methylamino)-3-phenyl-pentanoyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-ethyl-2-(methylamino)-3-phenyl-pentanoyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-ethyl-2-(methylamino)-3-phenyl-pentanoyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid; 2,2,2-trifluoroacetic acid CAS Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-ethyl-2-(methylamino)-1-oxo-3-phenylpentyl]amino]-3,3-dimethyl-1-oxobutyl]-methylamino]-2,5-dimethyl-2-hexenoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-ethyl-2-(methylamino)-3-phenylpentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid; 2,2,2-trifluoroacetic acid Traditional Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-ethyl-2-(methylamino)-3-phenyl-pentanoyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid; 2,2,2-trifluoroacetic acid Formula: C31H48F3N3O6 MolecularWeight: 615.72453

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C1=CC=CC=C1)C(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)NC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC(CC)(C1=CC=CC=C1)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)/C(=O)O)C(C)C)C(C)(C)C)NC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C29H47N3O4.C2HF3O2/c1-11-29(12-2,21-16-14-13-15-17-21)23(30-9)25(33)31-24(28(6,7)8)26(34)32(10)22(19(3)4)18-20(5)27(35)36;3-2(4,5)1(6)7/h13-19,22-24,30H,11-12H2,1-10H3,(H,31,33)(H,35,36);(H,6,7)/b20-18+;/t22-,23-,24-;/m1./s1