2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenylmethoxy-propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenylmethoxy-propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-3-benzyloxy-2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-5-(cyclohexoxy)-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-[1-(benzyloxymethyl)imidazol-4-yl]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-[1-(benzyloxymethyl)imidazol-4-yl]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid CAS Name: 2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylmethoxypropyl]amino]-1-oxo-3-[1-(phenylmethoxymethyl)-4-imidazolyl]propyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-[1-(phenylmethoxymethyl)-4-imidazolyl]propyl]-2-pyrrolidinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid Traditional Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-3-benzoxy-2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-5-(cyclohexoxy)-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-[1-(benzoxymethyl)imidazol-4-yl]propanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-[1-(benzoxymethyl)imidazol-4-yl]propanoyl]prolyl]amino]acetic acid Formula: C85H119N15O19 MolecularWeight: 1654.94346

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CN(C=N2)COCC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O)NC(=O)C(CC5=CN(C=N5)COCC6=CC=CC=C6)NC(=O)C(COCC7=CC=CC=C7)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)OC8CCCCC8)NC(=O)OC(C)(C)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN(C=N2)COCC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)NC(=O)[C@H](CC5=CN(C=N5)COCC6=CC=CC=C6)NC(=O)[C@H](COCC7=CC=CC=C7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)OC8CCCCC8)NC(=O)OC(C)(C)C

InChI

InChI=1S/C85H119N15O19/c1-11-55(6)73(83(113)100-39-25-35-68(100)79(109)89-56(7)74(104)94-71(53(2)3)80(110)91-65(82(112)99-38-24-34-67(99)78(108)86-42-69(101)102)41-61-44-98(50-88-61)52-117-47-59-30-20-14-21-31-59)96-76(106)64(40-60-43-97(49-87-60)51-116-46-58-28-18-13-19-29-58)90-77(107)66(48-115-45-57-26-16-12-17-27-57)92-81(111)72(54(4)5)95-75(105)63(93-84(114)119-85(8,9)10)36-37-70(103)118-62-32-22-15-23-33-62/h12-14,16-21,26-31,43-44,49-50,53-56,62-68,71-73H,11,15,22-25,32-42,45-48,51-52H2,1-10H3,(H,86,108)(H,89,109)(H,90,107)(H,91,110)(H,92,111)(H,93,114)(H,94,104)(H,95,105)(H,96,106)(H,101,102)/t55-,56-,63-,64-,65-,66-,67-,68-,71-,72-,73-/m0/s1