2-(2-azanylhexanoylamino)-2-ethyl-3-ethylsulfonyl-7-methyl-3-(2-methyl-3-quinolin-4-yl-propanoyl)-4-oxidanyl-octanoic acid

Systemtic Name: 2-(2-azanylhexanoylamino)-2-ethyl-3-ethylsulfonyl-7-methyl-3-(2-methyl-3-quinolin-4-yl-propanoyl)-4-oxidanyl-octanoic acid Openeye Name: 2-(2-aminohexanoylamino)-2-ethyl-3-ethylsulfonyl-4-hydroxy-7-methyl-3-[2-methyl-3-(4-quinolyl)propanoyl]octanoic acid CAS Name: 2-[(2-amino-1-oxohexyl)amino]-2-ethyl-3-ethylsulfonyl-4-hydroxy-7-methyl-3-[2-methyl-1-oxo-3-(4-quinolinyl)propyl]octanoic acid IUPAC Name: 2-(2-aminohexanoylamino)-2-ethyl-3-ethylsulfonyl-4-hydroxy-7-methyl-3-(2-methyl-3-quinolin-4-ylpropanoyl)octanoic acid Traditional Name: 2-(2-aminohexanoylamino)-3-esyl-2-ethyl-4-hydroxy-7-methyl-3-[2-methyl-3-(4-quinolyl)propanoyl]caprylic acid Formula: C32H49N3O7S MolecularWeight: 619.81236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC)(C(=O)O)C(C(CCC(C)C)O)(C(=O)C(C)CC1=CC=NC2=CC=CC=C12)S(=O)(=O)CC)N

Isomeric SMILES

CCCCC(C(=O)NC(CC)(C(=O)O)C(C(CCC(C)C)O)(C(=O)C(C)CC1=CC=NC2=CC=CC=C12)S(=O)(=O)CC)N

InChI

InChI=1S/C32H49N3O7S/c1-7-10-14-25(33)29(38)35-31(8-2,30(39)40)32(43(41,42)9-3,27(36)17-16-21(4)5)28(37)22(6)20-23-18-19-34-26-15-12-11-13-24(23)26/h11-13,15,18-19,21-22,25,27,36H,7-10,14,16-17,20,33H2,1-6H3,(H,35,38)(H,39,40)