(phenylmethyl) (2S)-2-[[1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]cyclopentyl]carbonylamino]-3-phenyl-propanoate

Systemtic Name: (phenylmethyl) (2S)-2-[[1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]cyclopentyl]carbonylamino]-3-phenyl-propanoate Openeye Name: benzyl (2S)-2-[[1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-(tert-butoxycarbonylamino)hexanoyl]amino]-3-tert-butoxy-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]cyclopentanecarbonyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[[1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]-methylamino]cyclopentyl]-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]-methylamino]cyclopentanecarbonyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-(tert-butoxycarbonylamino)hexanoyl]amino]-3-tert-butoxy-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]cyclopentanecarbonyl]amino]-3-phenyl-propionic acid benzyl ester Formula: C70H88N8O12 MolecularWeight: 1233.49412

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C2(CCCC2)C(=O)NC(CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)OCC7=CC=CC=C7)OC(C)(C)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)C2(CCCC2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)OCC7=CC=CC=C7)OC(C)(C)C

InChI

InChI=1S/C70H88N8O12/c1-47(89-68(2,3)4)59(77-60(79)55(37-23-26-40-71-66(85)90-69(5,6)7)73-61(80)56(43-52-44-72-54-36-22-21-35-53(52)54)76-67(86)88-46-51-33-19-12-20-34-51)62(81)74-57(41-48-27-13-9-14-28-48)63(82)78(8)70(38-24-25-39-70)65(84)75-58(42-49-29-15-10-16-30-49)64(83)87-45-50-31-17-11-18-32-50/h9-22,27-36,44,47,55-59,72H,23-26,37-43,45-46H2,1-8H3,(H,71,85)(H,73,80)(H,74,81)(H,75,84)(H,76,86)(H,77,79)/t47-,55+,56-,57+,58+,59+/m1/s1