O6-(1-azanyl-1-oxidanylidene-hexadecan-3-yl) O1-(phenylmethyl) 2-(isoquinolin-3-ylcarbonylamino)hexanedioate

Systemtic Name: O6-(1-azanyl-1-oxidanylidene-hexadecan-3-yl) O1-(phenylmethyl) 2-(isoquinolin-3-ylcarbonylamino)hexanedioate Openeye Name: O6-[1-(2-amino-2-oxo-ethyl)tetradecyl] O1-benzyl 2-(isoquinoline-3-carbonylamino)hexanedioate CAS Name: 2-[[3-isoquinolinyl(oxo)methyl]amino]hexanedioic acid O6-(1-amino-1-oxohexadecan-3-yl) ester O1-(phenylmethyl) ester IUPAC Name: 6-O-(1-amino-1-oxohexadecan-3-yl) 1-O-benzyl 2-(isoquinoline-3-carbonylamino)hexanedioate Traditional Name: 2-(isoquinoline-3-carbonylamino)adipic acid O6-[1-(2-amino-2-keto-ethyl)tetradecyl] ester O1-benzyl ester Formula: C39H53N3O6 MolecularWeight: 659.85462

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(CC(=O)N)OC(=O)CCCC(C(=O)OCC1=CC=CC=C1)NC(=O)C2=CC3=CC=CC=C3C=N2

Isomeric SMILES

CCCCCCCCCCCCCC(CC(=O)N)OC(=O)CCCC(C(=O)OCC1=CC=CC=C1)NC(=O)C2=CC3=CC=CC=C3C=N2

InChI

InChI=1S/C39H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-15-23-33(27-36(40)43)48-37(44)25-18-24-34(39(46)47-29-30-19-13-12-14-20-30)42-38(45)35-26-31-21-16-17-22-32(31)28-41-35/h12-14,16-17,19-22,26,28,33-34H,2-11,15,18,23-25,27,29H2,1H3,(H2,40,43)(H,42,45)