(phenylmethyl) N-[(5S)-6-azanyl-6-oxidanylidene-5-[[(2S)-3-phenyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonylamino]propanoyl]amino]hexyl]carbamate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (phenylmethyl) N-[(5S)-6-azanyl-6-oxidanylidene-5-[[(2S)-3-phenyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonylamino]propanoyl]amino]hexyl]carbamate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: benzyl N-[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]hexyl]carbamate; 2,2,2-trifluoroacetic acid CAS Name: N-[(5S)-6-amino-6-oxo-5-[[(2S)-1-oxo-2-[[oxo-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]amino]-3-phenylpropyl]amino]hexyl]carbamic acid (phenylmethyl) ester; 2,2,2-trifluoroacetic acid IUPAC Name: benzyl N-[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]hexyl]carbamate; 2,2,2-trifluoroacetic acid Traditional Name: N-[(5S)-6-amino-6-keto-5-[[(2S)-3-phenyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]hexyl]carbamic acid benzyl ester; 2,2,2-trifluoroacetic acid Formula: C35H40F3N5O7 MolecularWeight: 699.71661

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NCC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCNC(=O)OCC4=CC=CC=C4)C(=O)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1[C@H](NCC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCNC(=O)OCC4=CC=CC=C4)C(=O)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C33H39N5O5.C2HF3O2/c34-30(39)27(17-9-10-18-35-33(42)43-22-24-13-5-2-6-14-24)37-32(41)29(19-23-11-3-1-4-12-23)38-31(40)28-20-25-15-7-8-16-26(25)21-36-28;3-2(4,5)1(6)7/h1-8,11-16,27-29,36H,9-10,17-22H2,(H2,34,39)(H,35,42)(H,37,41)(H,38,40);(H,6,7)/t27-,28-,29-;/m0./s1