4-[[2-[(2-azanyl-3-phenyl-propanoyl)-ethanoyl-amino]-4-methyl-2-(5-phenylmethoxycarbonyl-2,3-dihydro-1-benzofuran-3-yl)pentanoyl]amino]-5-cyclohexyl-3-oxidanyl-pentanoic acid

Systemtic Name: 4-[[2-[(2-azanyl-3-phenyl-propanoyl)-ethanoyl-amino]-4-methyl-2-(5-phenylmethoxycarbonyl-2,3-dihydro-1-benzofuran-3-yl)pentanoyl]amino]-5-cyclohexyl-3-oxidanyl-pentanoic acid Openeye Name: 4-[[2-[acetyl-(2-amino-3-phenyl-propanoyl)amino]-2-(5-benzyloxycarbonyl-2,3-dihydrobenzofuran-3-yl)-4-methyl-pentanoyl]amino]-5-cyclohexyl-3-hydroxy-pentanoic acid CAS Name: 4-[[2-[acetyl-(2-amino-1-oxo-3-phenylpropyl)amino]-4-methyl-1-oxo-2-(5-phenylmethoxycarbonyl-2,3-dihydrobenzofuran-3-yl)pentyl]amino]-5-cyclohexyl-3-hydroxypentanoic acid IUPAC Name: 4-[[2-[acetyl-(2-amino-3-phenylpropanoyl)amino]-4-methyl-2-(5-phenylmethoxycarbonyl-2,3-dihydro-1-benzofuran-3-yl)pentanoyl]amino]-5-cyclohexyl-3-hydroxypentanoic acid Traditional Name: 4-[[2-[acetyl(phenylalanyl)amino]-2-(5-carbobenzoxycoumaran-3-yl)-4-methyl-pentanoyl]amino]-5-cyclohexyl-3-hydroxy-valeric acid Formula: C44H55N3O9 MolecularWeight: 769.9222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1COC2=C1C=C(C=C2)C(=O)OCC3=CC=CC=C3)(C(=O)NC(CC4CCCCC4)C(CC(=O)O)O)N(C(=O)C)C(=O)C(CC5=CC=CC=C5)N

Isomeric SMILES

CC(C)CC(C1COC2=C1C=C(C=C2)C(=O)OCC3=CC=CC=C3)(C(=O)NC(CC4CCCCC4)C(CC(=O)O)O)N(C(=O)C)C(=O)C(CC5=CC=CC=C5)N

InChI

InChI=1S/C44H55N3O9/c1-28(2)25-44(47(29(3)48)41(52)36(45)21-30-13-7-4-8-14-30,43(54)46-37(38(49)24-40(50)51)22-31-15-9-5-10-16-31)35-27-55-39-20-19-33(23-34(35)39)42(53)56-26-32-17-11-6-12-18-32/h4,6-8,11-14,17-20,23,28,31,35-38,49H,5,9-10,15-16,21-22,24-27,45H2,1-3H3,(H,46,54)(H,50,51)