2-[4-[3-[heptylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]butanoic acid

Systemtic Name: 2-[4-[3-[heptylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]butanoic acid Openeye Name: 2-[4-[3-[heptylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]butanoic acid CAS Name: 2-[4-[[3-[[(heptylamino)-oxomethyl]-(3-phenylpropyl)amino]phenyl]thio]phenyl]butanoic acid IUPAC Name: 2-[4-[3-[heptylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]butanoic acid Traditional Name: 2-[4-[[3-[heptylcarbamoyl(3-phenylpropyl)amino]phenyl]thio]phenyl]butyric acid Formula: C33H42N2O3S MolecularWeight: 546.76318

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCNC(=O)N(CCCC1=CC=CC=C1)C2=CC(=CC=C2)SC3=CC=C(C=C3)C(CC)C(=O)O

Isomeric SMILES

CCCCCCCNC(=O)N(CCCC1=CC=CC=C1)C2=CC(=CC=C2)SC3=CC=C(C=C3)C(CC)C(=O)O

InChI

InChI=1S/C33H42N2O3S/c1-3-5-6-7-11-23-34-33(38)35(24-13-16-26-14-9-8-10-15-26)28-17-12-18-30(25-28)39-29-21-19-27(20-22-29)31(4-2)32(36)37/h8-10,12,14-15,17-22,25,31H,3-7,11,13,16,23-24H2,1-2H3,(H,34,38)(H,36,37)