(phenylmethyl) (3S)-3-(1H-benzimidazol-2-yl)-3-[[(3S)-2-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]propanoate

Systemtic Name: (phenylmethyl) (3S)-3-(1H-benzimidazol-2-yl)-3-[[(3S)-2-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]propanoate Openeye Name: benzyl (3S)-3-(1H-benzimidazol-2-yl)-3-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate CAS Name: (3S)-3-(1H-benzimidazol-2-yl)-3-[[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-3-(1H-benzimidazol-2-yl)-3-[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate Traditional Name: (3S)-3-(1H-benzimidazol-2-yl)-3-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propionic acid benzyl ester Formula: C43H47N5O7 MolecularWeight: 745.86258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC(=O)OCC4=CC=CC=C4)C5=NC6=CC=CC=C6N5)NC(=O)OC(C)(C)C)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC(=O)OCC4=CC=CC=C4)C5=NC6=CC=CC=C6N5)NC(=O)OC(C)(C)C)C)O

InChI

InChI=1S/C43H47N5O7/c1-26-19-31(49)20-27(2)32(26)22-36(47-42(53)55-43(3,4)5)41(52)48-24-30-16-10-9-15-29(30)21-37(48)40(51)46-35(39-44-33-17-11-12-18-34(33)45-39)23-38(50)54-25-28-13-7-6-8-14-28/h6-20,35-37,49H,21-25H2,1-5H3,(H,44,45)(H,46,51)(H,47,53)/t35-,36-,37-/m0/s1