(phenylmethyl) (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-6-[6-(2-phenylethanoylamino)hexanoylamino]hexanoyl]amino]-4-oxidanylidene-4-phenylmethoxy-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxylate

Systemtic Name: (phenylmethyl) (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-6-[6-(2-phenylethanoylamino)hexanoylamino]hexanoyl]amino]-4-oxidanylidene-4-phenylmethoxy-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxylate Openeye Name: benzyl (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[6-[(2-phenylacetyl)amino]hexanoylamino]hexanoyl]amino]-4-benzyloxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxylate CAS Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-1-oxo-6-[[1-oxo-6-[(1-oxo-2-phenylethyl)amino]hexyl]amino]hexyl]amino]-1,4-dioxo-4-phenylmethoxybutyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[6-[(2-phenylacetyl)amino]hexanoylamino]hexanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate Traditional Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[6-[(2-phenylacetyl)amino]hexanoylamino]hexanoyl]amino]-4-benzoxy-4-keto-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxylic acid benzyl ester Formula: C48H64N6O9 MolecularWeight: 869.05656

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CCCC1C(=O)OCC2=CC=CC=C2)NC(=O)C(CC(=O)OCC3=CC=CC=C3)NC(=O)C(CCCCNC(=O)CCCCCNC(=O)CC4=CC=CC=C4)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OCC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CC4=CC=CC=C4)N

InChI

InChI=1S/C48H64N6O9/c1-34(2)44(47(60)54-29-17-25-40(54)48(61)63-33-37-22-11-5-12-23-37)53-46(59)39(31-43(57)62-32-36-20-9-4-10-21-36)52-45(58)38(49)24-14-16-28-50-41(55)26-13-6-15-27-51-42(56)30-35-18-7-3-8-19-35/h3-5,7-12,18-23,34,38-40,44H,6,13-17,24-33,49H2,1-2H3,(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t38-,39+,40-,44-/m0/s1