N-[(2S)-6-acetamido-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: N-[(2S)-6-acetamido-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: N-[(1S)-5-acetamido-1-(phenylcarbamoyl)pentyl]-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid CAS Name: N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid IUPAC Name: N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid Traditional Name: N-[(1S)-5-acetamido-1-(phenylcarbamoyl)pentyl]-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide; 2,2,2-trifluoroacetic acid Formula: C37H44F3N5O7 MolecularWeight: 727.76977

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CCCCNC(=O)C)C(=O)NC4=CC=CC=C4)N)C)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)N[C@@H](CCCCNC(=O)C)C(=O)NC4=CC=CC=C4)N)C)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C35H43N5O5.C2HF3O2/c1-22-17-28(42)18-23(2)29(22)20-30(36)35(45)40-21-26-12-8-7-11-25(26)19-32(40)34(44)39-31(15-9-10-16-37-24(3)41)33(43)38-27-13-5-4-6-14-27;3-2(4,5)1(6)7/h4-8,11-14,17-18,30-32,42H,9-10,15-16,19-21,36H2,1-3H3,(H,37,41)(H,38,43)(H,39,44);(H,6,7)/t30?,31-,32?;/m0./s1