2-[4-[3-[1-adamantylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl]ethanoic acid

Systemtic Name: 2-[4-[3-[1-adamantylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl]ethanoic acid Openeye Name: 2-[4-[3-[1-adamantylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid CAS Name: 2-[4-[[3-[[(1-adamantylamino)-oxomethyl]-(1-phenylethyl)amino]phenyl]thio]phenyl]acetic acid IUPAC Name: 2-[4-[3-[1-adamantylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid Traditional Name: 2-[4-[[3-[1-adamantylcarbamoyl(1-phenylethyl)amino]phenyl]thio]phenyl]acetic acid Formula: C33H36N2O3S MolecularWeight: 540.71554

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N(C2=CC(=CC=C2)SC3=CC=C(C=C3)CC(=O)O)C(=O)NC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC(C1=CC=CC=C1)N(C2=CC(=CC=C2)SC3=CC=C(C=C3)CC(=O)O)C(=O)NC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C33H36N2O3S/c1-22(27-6-3-2-4-7-27)35(32(38)34-33-19-24-14-25(20-33)16-26(15-24)21-33)28-8-5-9-30(18-28)39-29-12-10-23(11-13-29)17-31(36)37/h2-13,18,22,24-26H,14-17,19-21H2,1H3,(H,34,38)(H,36,37)