[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-azanyl-4-oxidanylidene-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butan-2-yl] 2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethanoate

Systemtic Name: [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-azanyl-4-oxidanylidene-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butan-2-yl] 2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethanoate Openeye Name: [(1R,2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-phenyl-propyl] 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyacetate CAS Name: 2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]acetic acid [(2R,3S)-1-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-1,4-dioxo-2-[[oxo(2-quinolinyl)methyl]amino]butyl]amino]-4-phenylbutan-2-yl] ester IUPAC Name: [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate Traditional Name: 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyacetic acid [(1R,2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-[[(2S)-4-amino-4-keto-2-(quinaldoylamino)butanoyl]amino]-3-phenyl-propyl] ester Formula: C46H62N6O12 MolecularWeight: 891.01748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)COC6C(C(C(C(O6)CO)O)O)O

Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C46H62N6O12/c1-46(2,3)51-44(61)34-20-28-14-7-8-15-29(28)22-52(34)23-35(63-38(55)25-62-45-41(58)40(57)39(56)36(24-53)64-45)32(19-26-11-5-4-6-12-26)49-43(60)33(21-37(47)54)50-42(59)31-18-17-27-13-9-10-16-30(27)48-31/h4-6,9-13,16-18,28-29,32-36,39-41,45,53,56-58H,7-8,14-15,19-25H2,1-3H3,(H2,47,54)(H,49,60)(H,50,59)(H,51,61)/t28-,29+,32-,33-,34-,35+,36+,39+,40-,41+,45+/m0/s1