4-[[[4-[(2-methyl-2-thiophen-2-yl-propanoyl)amino]-1-adamantyl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[4-[(2-methyl-2-thiophen-2-yl-propanoyl)amino]-1-adamantyl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[4-[[2-methyl-2-(2-thienyl)propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid CAS Name: 4-[[[[4-[(2-methyl-1-oxo-2-thiophen-2-ylpropyl)amino]-1-adamantyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid Traditional Name: 4-[[[4-[[2-methyl-2-(2-thienyl)propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid Formula: C27H32N2O4S MolecularWeight: 480.61898

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC=CS1)C(=O)NC2C3CC4CC2CC(C4)(C3)C(=O)NCC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

CC(C)(C1=CC=CS1)C(=O)NC2C3CC4CC2CC(C4)(C3)C(=O)NCC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H32N2O4S/c1-26(2,21-4-3-9-34-21)24(32)29-22-19-10-17-11-20(22)14-27(12-17,13-19)25(33)28-15-16-5-7-18(8-6-16)23(30)31/h3-9,17,19-20,22H,10-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)