[(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(phenethylamino)hexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: [(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(phenethylamino)hexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[1-[2-oxo-2-(phenethylamino)acetyl]butylcarbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[[[1,2-dioxo-1-(phenethylamino)hexan-3-yl]amino]-oxomethyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]butyl]amino]-1-oxobutyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-5-[[1,2-dioxo-1-(phenethylamino)hexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[1-[2-keto-2-(phenethylamino)acetyl]butylcarbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazinoylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] ester Formula: C44H56N8O8 MolecularWeight: 824.96424

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NCCC1=CC=CC=C1)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCCC(C(=O)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C44H56N8O8/c1-6-12-33(38(53)42(57)47-19-17-29-13-8-7-9-14-29)48-40(55)35-23-32(60-44(59)51-22-18-30-15-10-11-16-31(30)25-51)26-52(35)43(58)37(28(4)5)50-41(56)36(27(2)3)49-39(54)34-24-45-20-21-46-34/h7-11,13-16,20-21,24,27-28,32-33,35-37H,6,12,17-19,22-23,25-26H2,1-5H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t32-,33?,35+,36-,37-/m1/s1