tert-butyl (2S)-3-(4-isothiocyanatophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoate

Systemtic Name: tert-butyl (2S)-3-(4-isothiocyanatophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoate Openeye Name: tert-butyl (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-tert-butoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-(4-isothiocyanatophenyl)propanoate CAS Name: (2S)-3-(4-isothiocyanatophenyl)-2-[[(2S)-2-[[[(3S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]propanoic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-3-(4-isothiocyanatophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate Traditional Name: (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-tert-butoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-(4-isothiocyanatophenyl)propionic acid tert-butyl ester Formula: C51H61N5O8S MolecularWeight: 904.12374

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=C(C=C5)N=C=S)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=C(C=C5)N=C=S)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C51H61N5O8S/c1-49(2,3)62-39-25-21-35(22-26-39)28-41(55-48(61)64-51(7,8)9)46(59)56-31-37-18-14-13-17-36(37)30-43(56)45(58)53-40(27-33-15-11-10-12-16-33)44(57)54-42(47(60)63-50(4,5)6)29-34-19-23-38(24-20-34)52-32-65/h10-26,40-43H,27-31H2,1-9H3,(H,53,58)(H,54,57)(H,55,61)/t40-,41-,42-,43-/m0/s1