tert-butyl N-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-1-[(3S)-3-[2-[5-[2-[[(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]ethyl]-3-methyl-6-oxidanylidene-1H-pyrazin-2-yl]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxidanylidene-propan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-1-[(3S)-3-[2-[5-[2-[[(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]ethyl]-3-methyl-6-oxidanylidene-1H-pyrazin-2-yl]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxidanylidene-propan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-2-[(3S)-3-[2-[5-[2-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]carbamate CAS Name: N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-[[2-[5-[2-[[[(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]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethylamino]-oxomethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-[2-[5-[2-[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate Traditional Name: N-[(1S)-2-[(3S)-3-[2-[5-[2-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]-6-keto-3-methyl-1H-pyrazin-2-yl]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-hydroxy-2,6-dimethyl-benzyl)-2-keto-ethyl]carbamic acid tert-butyl ester Formula: C61H76N8O11 MolecularWeight: 1097.30314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCC4=C(N=C(C(=O)N4)CCNC(=O)C5CC6=CC=CC=C6CN5C(=O)C(CC7=C(C=C(C=C7C)O)C)NC(=O)OC(C)(C)C)C)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)NCCC4=C(N=C(C(=O)N4)CCNC(=O)[C@@H]5CC6=CC=CC=C6CN5C(=O)[C@H](CC7=C(C=C(C=C7C)O)C)NC(=O)OC(C)(C)C)C)NC(=O)OC(C)(C)C)C)O

InChI

InChI=1S/C61H76N8O11/c1-34-24-43(70)25-35(2)45(34)30-49(66-58(77)79-60(6,7)8)56(75)68-32-41-18-14-12-16-39(41)28-51(68)54(73)62-22-20-47-38(5)64-48(53(72)65-47)21-23-63-55(74)52-29-40-17-13-15-19-42(40)33-69(52)57(76)50(67-59(78)80-61(9,10)11)31-46-36(3)26-44(71)27-37(46)4/h12-19,24-27,49-52,70-71H,20-23,28-33H2,1-11H3,(H,62,73)(H,63,74)(H,65,72)(H,66,77)(H,67,78)/t49-,50-,51-,52-/m0/s1