methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-oxidanylidene-cyclohexyl]propanoylamino]propanoyl]amino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-oxidanylidene-cyclohexyl]propanoylamino]propanoyl]amino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[[(2S)-2-[3-[(1R,3R)-3-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxo-cyclohexyl]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxopropyl]amino]-2-oxocyclohexyl]-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoyl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[(2S)-2-[3-[(1R,3R)-3-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-keto-cyclohexyl]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyric acid methyl ester Formula: C56H62N8O9 MolecularWeight: 991.13968

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CCC3CCCC(C3=O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)OCC8=CC=CC=C8

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CC[C@H]3CCC[C@H](C3=O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)OCC8=CC=CC=C8

InChI

InChI=1S/C56H62N8O9/c1-33(2)50(55(70)72-3)64-54(69)46(26-36-29-57-42-20-10-7-17-39(36)42)60-49(65)25-24-35-16-13-23-45(51(35)66)61-52(67)47(27-37-30-58-43-21-11-8-18-40(37)43)62-53(68)48(28-38-31-59-44-22-12-9-19-41(38)44)63-56(71)73-32-34-14-5-4-6-15-34/h4-12,14-15,17-22,29-31,33,35,45-48,50,57-59H,13,16,23-28,32H2,1-3H3,(H,60,65)(H,61,67)(H,62,68)(H,63,71)(H,64,69)/t35-,45-,46+,47+,48+,50+/m1/s1