ethyl 3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(2-acetamidoethanoylamino)-4-methyl-pentanoyl]amino]-3-tert-butylsulfanyl-propanoyl]amino]-5-oxidanylidene-5-[(triphenylmethyl)amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]ethanoylamino]ethanoylsulfanyl]propanoate

Systemtic Name: ethyl 3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(2-acetamidoethanoylamino)-4-methyl-pentanoyl]amino]-3-tert-butylsulfanyl-propanoyl]amino]-5-oxidanylidene-5-[(triphenylmethyl)amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]ethanoylamino]ethanoylsulfanyl]propanoate Openeye Name: ethyl 3-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methyl-pentanoyl]amino]-3-tert-butylsulfanyl-propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-tert-butoxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-tert-butoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]sulfanylpropanoate CAS Name: 3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-acetamido-1-oxoethyl)amino]-4-methyl-1-oxopentyl]amino]-3-(tert-butylthio)-1-oxopropyl]amino]-1,5-dioxo-5-[(triphenylmethyl)amino]pentyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]thio]propanoic acid ethyl ester IUPAC Name: ethyl 3-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-tert-butylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]acetyl]sulfanylpropanoate Traditional Name: 3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methyl-pentanoyl]amino]-3-(tert-butylthio)propanoyl]amino]-5-keto-5-(tritylamino)pentanoyl]amino]-3-tert-butoxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-tert-butoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]thio]propionic acid ethyl ester Formula: C85H117N11O16S2 MolecularWeight: 1613.03258

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCSC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)OC(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)C(CCC(=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)C(CSC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C

Isomeric SMILES

CCOC(=O)CCSC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H](CCC(=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)[C@H](CSC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C

InChI

InChI=1S/C85H117N11O16S2/c1-17-110-71(101)44-45-113-72(102)51-87-69(99)49-88-75(103)65(48-58-38-40-62(41-39-58)112-83(11,12)13)91-80(108)73(54(4)5)94-78(106)66(47-57-30-22-18-23-31-57)92-81(109)74(55(6)111-82(8,9)10)95-76(104)63(90-79(107)67(52-114-84(14,15)16)93-77(105)64(46-53(2)3)89-70(100)50-86-56(7)97)42-43-68(98)96-85(59-32-24-19-25-33-59,60-34-26-20-27-35-60)61-36-28-21-29-37-61/h18-41,53-55,63-67,73-74H,17,42-52H2,1-16H3,(H,86,97)(H,87,99)(H,88,103)(H,89,100)(H,90,107)(H,91,108)(H,92,109)(H,93,105)(H,94,106)(H,95,104)(H,96,98)/t55-,63+,64+,65+,66+,67+,73+,74+/m1/s1