(phenylmethyl) 5-(isoquinolin-3-ylcarbonylamino)-6-oxidanylidene-6-(16-oxidanylidenehexadecanoylamino)hexanoate

Systemtic Name: (phenylmethyl) 5-(isoquinolin-3-ylcarbonylamino)-6-oxidanylidene-6-(16-oxidanylidenehexadecanoylamino)hexanoate Openeye Name: benzyl 5-(isoquinoline-3-carbonylamino)-6-oxo-6-(16-oxohexadecanoylamino)hexanoate CAS Name: 6-(1,16-dioxohexadecylamino)-5-[[3-isoquinolinyl(oxo)methyl]amino]-6-oxohexanoic acid (phenylmethyl) ester IUPAC Name: benzyl 5-(isoquinoline-3-carbonylamino)-6-oxo-6-(16-oxohexadecanoylamino)hexanoate Traditional Name: 5-(isoquinoline-3-carbonylamino)-6-keto-6-(16-ketohexadecanoylamino)hexanoic acid benzyl ester Formula: C39H51N3O6 MolecularWeight: 657.83874

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CCCC(C(=O)NC(=O)CCCCCCCCCCCCCCC=O)NC(=O)C2=CC3=CC=CC=C3C=N2

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CCCC(C(=O)NC(=O)CCCCCCCCCCCCCCC=O)NC(=O)C2=CC3=CC=CC=C3C=N2

InChI

InChI=1S/C39H51N3O6/c43-27-18-11-9-7-5-3-1-2-4-6-8-10-15-25-36(44)42-38(46)34(24-19-26-37(45)48-30-31-20-13-12-14-21-31)41-39(47)35-28-32-22-16-17-23-33(32)29-40-35/h12-14,16-17,20-23,27-29,34H,1-11,15,18-19,24-26,30H2,(H,41,47)(H,42,44,46)