methyl 4-[[[1-[4-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbonylpyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-amino]methyl]benzoate

Systemtic Name: methyl 4-[[[1-[4-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbonylpyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-amino]methyl]benzoate Openeye Name: methyl 4-[[[1-[4-[[(Z)-N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]amino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)vinyl]sulfonyl-amino]methyl]benzoate CAS Name: 4-[[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[1-[[4-[[(Z)-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-[(2-methylpropan-2-yl)oxy-oxomethyl]iminomethyl]amino]phenyl]-oxomethyl]-3-pyrrolidinyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[1-[4-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]methyl]benzoate Traditional Name: 4-[[[1-[4-[[(Z)-N,N'-bis(tert-butoxycarbonyl)amidino]amino]benzoyl]pyrrolidin-3-yl]-[(E)-2-(4-chlorophenyl)vinyl]sulfonyl-amino]methyl]benzoic acid methyl ester Formula: C39H46ClN5O9S MolecularWeight: 796.32864

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)NC1=CC=C(C=C1)C(=O)N2CCC(C2)N(CC3=CC=C(C=C3)C(=O)OC)S(=O)(=O)C=CC4=CC=C(C=C4)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N/C(=N\C(=O)OC(C)(C)C)/NC1=CC=C(C=C1)C(=O)N2CCC(C2)N(CC3=CC=C(C=C3)C(=O)OC)S(=O)(=O)/C=C/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C39H46ClN5O9S/c1-38(2,3)53-36(48)42-35(43-37(49)54-39(4,5)6)41-31-18-14-28(15-19-31)33(46)44-22-20-32(25-44)45(24-27-8-12-29(13-9-27)34(47)52-7)55(50,51)23-21-26-10-16-30(40)17-11-26/h8-19,21,23,32H,20,22,24-25H2,1-7H3,(H2,41,42,43,48,49)/b23-21+