3-[[3-(butylcarbamoyl)-8-(3-methylbutanoylamino)-4-oxidanyl-naphthalen-1-yl]oxymethyl]-2-dodecyl-thiirane-2-carboxylic acid

Systemtic Name: 3-[[3-(butylcarbamoyl)-8-(3-methylbutanoylamino)-4-oxidanyl-naphthalen-1-yl]oxymethyl]-2-dodecyl-thiirane-2-carboxylic acid Openeye Name: 3-[[3-(butylcarbamoyl)-4-hydroxy-8-(3-methylbutanoylamino)-1-naphthyl]oxymethyl]-2-dodecyl-thiirane-2-carboxylic acid CAS Name: 3-[[3-[butylamino(oxo)methyl]-4-hydroxy-8-[(3-methyl-1-oxobutyl)amino]-1-naphthalenyl]oxymethyl]-2-dodecyl-2-thiiranecarboxylic acid IUPAC Name: 3-[[3-(butylcarbamoyl)-4-hydroxy-8-(3-methylbutanoylamino)naphthalen-1-yl]oxymethyl]-2-dodecylthiirane-2-carboxylic acid Traditional Name: 3-[[3-(butylcarbamoyl)-4-hydroxy-8-(isovalerylamino)-1-naphthoxy]methyl]-2-lauryl-thiirane-2-carboxylic acid Formula: C36H54N2O6S MolecularWeight: 642.88876

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1(C(S1)COC2=C3C(=C(C(=C2)C(=O)NCCCC)O)C=CC=C3NC(=O)CC(C)C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCC1(C(S1)COC2=C3C(=C(C(=C2)C(=O)NCCCC)O)C=CC=C3NC(=O)CC(C)C)C(=O)O

InChI

InChI=1S/C36H54N2O6S/c1-5-7-9-10-11-12-13-14-15-16-20-36(35(42)43)30(45-36)24-44-29-23-27(34(41)37-21-8-6-2)33(40)26-18-17-19-28(32(26)29)38-31(39)22-25(3)4/h17-19,23,25,30,40H,5-16,20-22,24H2,1-4H3,(H,37,41)(H,38,39)(H,42,43)