(phenylmethyl) N-[(4S)-6-[[1-[[acetamido(methylsulfanyl)methylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxidanylidene-propan-2-yl]-methyl-amino]-6-oxidanylidene-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

Systemtic Name: (phenylmethyl) N-[(4S)-6-[[1-[[acetamido(methylsulfanyl)methylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxidanylidene-propan-2-yl]-methyl-amino]-6-oxidanylidene-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate Openeye Name: benzyl N-[(4S)-6-[[2-[[acetamido(methylsulfanyl)methylene]amino]-1-[(tert-butoxycarbonylamino)methyl]-2-oxo-ethyl]-methyl-amino]-4-(benzyloxycarbonylamino)-6-oxo-hexyl]-N-[(E)-N'-benzyloxycarbonylcarbamimidoyl]carbamate CAS Name: N-[(4S)-6-[[1-[[acetamido-(methylthio)methylidene]amino]-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-amino(phenylmethoxycarbonylimino)methyl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(4S)-6-[[1-[[acetamido(methylsulfanyl)methylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate Traditional Name: N-[(4S)-6-[[2-[[acetamido-(methylthio)methylene]amino]-1-[(tert-butoxycarbonylamino)methyl]-2-keto-ethyl]-methyl-amino]-4-(benzyloxycarbonylamino)-6-keto-hexyl]-N-[(E)-N'-carbobenzoxyamidino]carbamic acid benzyl ester Formula: C44H56N8O11S MolecularWeight: 905.02744

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(=NC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(=O)CC(CCCN(C(=NC(=O)OCC1=CC=CC=C1)N)C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)SC

Isomeric SMILES

CC(=O)NC(=NC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(=O)C[C@H](CCCN(/C(=N/C(=O)OCC1=CC=CC=C1)/N)C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)SC

InChI

InChI=1S/C44H56N8O11S/c1-30(53)47-39(64-6)49-37(55)35(26-46-40(56)63-44(2,3)4)51(5)36(54)25-34(48-41(57)60-27-31-17-10-7-11-18-31)23-16-24-52(43(59)62-29-33-21-14-9-15-22-33)38(45)50-42(58)61-28-32-19-12-8-13-20-32/h7-15,17-22,34-35H,16,23-29H2,1-6H3,(H,46,56)(H,48,57)(H2,45,50,58)(H,47,49,53,55)/t34-,35?/m0/s1