(phenylmethyl) (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoate

Systemtic Name: (phenylmethyl) (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoate Openeye Name: benzyl (2R)-2-[[(2S)-3-[1-(benzyloxymethyl)imidazol-4-yl]-2-[[(2R)-2-[[(2S)-1-[(2R)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoate CAS Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1-oxo-3-[1-(phenylmethoxymethyl)-4-imidazolyl]propyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoate Traditional Name: (2R)-2-[[(2S)-3-[1-(benzoxymethyl)imidazol-4-yl]-2-[[(2R)-2-[[(2S)-1-[(2R)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]prolyl]amino]propanoyl]amino]propanoyl]amino]propionic acid benzyl ester Formula: C48H58N8O9 MolecularWeight: 891.02232

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CC1=CN(C=N1)COCC2=CC=CC=C2)C(=O)NC(C)C(=O)OCC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)OC(C)(C)C

Isomeric SMILES

C[C@H](C(=O)N[C@@H](CC1=CN(C=N1)COCC2=CC=CC=C2)C(=O)N[C@H](C)C(=O)OCC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)OC(C)(C)C

InChI

InChI=1S/C48H58N8O9/c1-31(51-44(59)41-21-14-22-56(41)45(60)40(54-47(62)65-48(3,4)5)23-35-25-49-38-20-13-12-19-37(35)38)42(57)53-39(43(58)52-32(2)46(61)64-28-34-17-10-7-11-18-34)24-36-26-55(29-50-36)30-63-27-33-15-8-6-9-16-33/h6-13,15-20,25-26,29,31-32,39-41,49H,14,21-24,27-28,30H2,1-5H3,(H,51,59)(H,52,58)(H,53,57)(H,54,62)/t31-,32-,39+,40-,41+/m1/s1