(phenylmethyl) (2R)-2-[[(2S)-5-[[azanyl-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[(2R)-2-[[(2S)-1-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]pentanoyl]amino]propanoate

Systemtic Name: (phenylmethyl) (2R)-2-[[(2S)-5-[[azanyl-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[(2R)-2-[[(2S)-1-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]pentanoyl]amino]propanoate Openeye Name: benzyl (2R)-2-[[(2S)-5-[[amino-(p-tolylsulfonylamino)methylene]amino]-2-[[(2R)-2-[[(2S)-1-[(2R)-2-(tert-butoxycarbonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoate CAS Name: (2R)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[(2R)-2-[[[(2S)-1-[(2R)-4-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1-oxopentyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2R)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[(2R)-2-[[(2S)-1-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoate Traditional Name: (2R)-2-[[(2S)-5-[[amino-(tosylamino)methylene]amino]-2-[[(2R)-2-[[(2S)-1-[(2R)-2-(tert-butoxycarbonylamino)-4-methyl-pentanoyl]prolyl]amino]propanoyl]amino]pentanoyl]amino]propionic acid benzyl ester Formula: C42H62N8O10S MolecularWeight: 871.05428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)NC(C)C(=O)OCC2=CC=CC=C2)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@H](C)C(=O)OCC2=CC=CC=C2)NC(=O)[C@@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)N

InChI

InChI=1S/C42H62N8O10S/c1-26(2)24-33(48-41(56)60-42(6,7)8)38(54)50-23-13-17-34(50)37(53)45-28(4)35(51)47-32(36(52)46-29(5)39(55)59-25-30-14-10-9-11-15-30)16-12-22-44-40(43)49-61(57,58)31-20-18-27(3)19-21-31/h9-11,14-15,18-21,26,28-29,32-34H,12-13,16-17,22-25H2,1-8H3,(H,45,53)(H,46,52)(H,47,51)(H,48,56)(H3,43,44,49)/t28-,29-,32+,33-,34+/m1/s1