4-[[2-[(2-azanyl-3-phenyl-propanoyl)-ethanoyl-amino]-4-methyl-2-(5-methylsulfonyl-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-methylsulfonyl-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]-4-methyl-2-(5-methylsulfonyl-2,3-dihydrobenzofuran-3-yl)pentanoyl]amino]-5-cyclohexyl-3-hydroxy-pentanoic acid CAS Name: 4-[[2-[acetyl-(2-amino-1-oxo-3-phenylpropyl)amino]-4-methyl-2-(5-methylsulfonyl-2,3-dihydrobenzofuran-3-yl)-1-oxopentyl]amino]-5-cyclohexyl-3-hydroxypentanoic acid IUPAC Name: 4-[[2-[acetyl-(2-amino-3-phenylpropanoyl)amino]-4-methyl-2-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl)pentanoyl]amino]-5-cyclohexyl-3-hydroxypentanoic acid Traditional Name: 4-[[2-[acetyl(phenylalanyl)amino]-2-(5-mesylcoumaran-3-yl)-4-methyl-pentanoyl]amino]-5-cyclohexyl-3-hydroxy-valeric acid Formula: C37H51N3O9S MolecularWeight: 713.88054

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1COC2=C1C=C(C=C2)S(=O)(=O)C)(C(=O)NC(CC3CCCCC3)C(CC(=O)O)O)N(C(=O)C)C(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

CC(C)CC(C1COC2=C1C=C(C=C2)S(=O)(=O)C)(C(=O)NC(CC3CCCCC3)C(CC(=O)O)O)N(C(=O)C)C(=O)C(CC4=CC=CC=C4)N

InChI

InChI=1S/C37H51N3O9S/c1-23(2)21-37(29-22-49-33-16-15-27(19-28(29)33)50(4,47)48,40(24(3)41)35(45)30(38)17-25-11-7-5-8-12-25)36(46)39-31(32(42)20-34(43)44)18-26-13-9-6-10-14-26/h5,7-8,11-12,15-16,19,23,26,29-32,42H,6,9-10,13-14,17-18,20-22,38H2,1-4H3,(H,39,46)(H,43,44)