(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate

Systemtic Name: (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate Openeye Name: benzyl N-[(1S)-2-[[(1S)-1-[[(1S,2R)-1-benzyl-3-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamate CAS Name: N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(3S)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate Traditional Name: N-[(1S)-2-[[(1S)-1-[[(1S,2R)-1-benzyl-3-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamic acid benzyl ester Formula: C40H59N5O6 MolecularWeight: 705.92636

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(C)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C40H59N5O6/c1-26(2)35(43-36(47)27(3)41-39(50)51-25-29-17-11-8-12-18-29)38(49)42-32(21-28-15-9-7-10-16-28)34(46)24-45-23-31-20-14-13-19-30(31)22-33(45)37(48)44-40(4,5)6/h7-12,15-18,26-27,30-35,46H,13-14,19-25H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t27-,30?,31?,32-,33-,34+,35-/m0/s1