O1-tert-butyl O4-methyl (2R)-2-[[(2R)-3-(2-cyano-1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonylamino]-3-methylsulfanyl-butanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioate

Systemtic Name: O1-tert-butyl O4-methyl (2R)-2-[[(2R)-3-(2-cyano-1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonylamino]-3-methylsulfanyl-butanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioate Openeye Name: O1-tert-butyl O4-methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-tert-butoxycarbonylpyrrolidine-2-carbonyl]amino]-3-methyl-3-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate CAS Name: (2R)-2-[[(2R)-3-(2-cyano-1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(methylthio)-1-oxobutyl]amino]-1-oxopentyl]amino]-1-oxopropyl]amino]butanedioic acid O1-tert-butyl ester O4-methyl ester IUPAC Name: 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-3-(2-cyano-1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-methylsulfanylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioate Traditional Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-tert-butoxycarbonylprolyl]amino]-3-methyl-3-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]succinic acid O1-tert-butyl ester O4-methyl ester Formula: C43H63N7O10S MolecularWeight: 870.06622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=C(NC2=CC=CC=C21)C#N)C(=O)NC(CC(=O)OC)C(=O)OC(C)(C)C)NC(=O)C(C(C)(C)SC)NC(=O)C3CCCN3C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@H](CC1=C(NC2=CC=CC=C21)C#N)C(=O)N[C@H](CC(=O)OC)C(=O)OC(C)(C)C)NC(=O)[C@@H](C(C)(C)SC)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C

InChI

InChI=1S/C43H63N7O10S/c1-24(2)20-28(47-38(55)34(43(9,10)61-12)49-37(54)32-18-15-19-50(32)40(57)60-42(6,7)8)35(52)46-29(21-26-25-16-13-14-17-27(25)45-31(26)23-44)36(53)48-30(22-33(51)58-11)39(56)59-41(3,4)5/h13-14,16-17,24,28-30,32,34,45H,15,18-22H2,1-12H3,(H,46,52)(H,47,55)(H,48,53)(H,49,54)/t28-,29+,30+,32-,34-/m0/s1