4-[[2-methyl-2-[4-(3-methylphenyl)-1,4-diazepan-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

Systemtic Name: 4-[[2-methyl-2-[4-(3-methylphenyl)-1,4-diazepan-1-yl]propanoyl]amino]adamantane-1-carboxylic acid Openeye Name: 4-[[2-methyl-2-[4-(m-tolyl)-1,4-diazepan-1-yl]propanoyl]amino]adamantane-1-carboxylic acid CAS Name: 4-[[2-methyl-2-[4-(3-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropyl]amino]-1-adamantanecarboxylic acid IUPAC Name: 4-[[2-methyl-2-[4-(3-methylphenyl)-1,4-diazepan-1-yl]propanoyl]amino]adamantane-1-carboxylic acid Traditional Name: 4-[[2-methyl-2-[4-(m-tolyl)-1,4-diazepan-1-yl]propanoyl]amino]adamantane-1-carboxylic acid Formula: C27H39N3O3 MolecularWeight: 453.61686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2CCCN(CC2)C(C)(C)C(=O)NC3C4CC5CC3CC(C5)(C4)C(=O)O

Isomeric SMILES

CC1=CC(=CC=C1)N2CCCN(CC2)C(C)(C)C(=O)NC3C4CC5CC3CC(C5)(C4)C(=O)O

InChI

InChI=1S/C27H39N3O3/c1-18-6-4-7-22(12-18)29-8-5-9-30(11-10-29)26(2,3)24(31)28-23-20-13-19-14-21(23)17-27(15-19,16-20)25(32)33/h4,6-7,12,19-21,23H,5,8-11,13-17H2,1-3H3,(H,28,31)(H,32,33)