O6-(1-azanyl-1-oxidanylidene-hexadecan-3-yl) O1-(phenylmethyl) 2-(1,3-benzothiazol-2-ylcarbamoylamino)hexanedioate

Systemtic Name: O6-(1-azanyl-1-oxidanylidene-hexadecan-3-yl) O1-(phenylmethyl) 2-(1,3-benzothiazol-2-ylcarbamoylamino)hexanedioate Openeye Name: O6-[1-(2-amino-2-oxo-ethyl)tetradecyl] O1-benzyl 2-(1,3-benzothiazol-2-ylcarbamoylamino)hexanedioate CAS Name: 2-[[(1,3-benzothiazol-2-ylamino)-oxomethyl]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-(1,3-benzothiazol-2-ylcarbamoylamino)hexanedioate Traditional Name: 2-(1,3-benzothiazol-2-ylcarbamoylamino)adipic acid O6-[1-(2-amino-2-keto-ethyl)tetradecyl] ester O1-benzyl ester Formula: C37H52N4O6S MolecularWeight: 680.89698

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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)NC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCCCCCCCCCCCCC(CC(=O)N)OC(=O)CCCC(C(=O)OCC1=CC=CC=C1)NC(=O)NC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C37H52N4O6S/c1-2-3-4-5-6-7-8-9-10-11-15-21-29(26-33(38)42)47-34(43)25-18-23-31(35(44)46-27-28-19-13-12-14-20-28)39-36(45)41-37-40-30-22-16-17-24-32(30)48-37/h12-14,16-17,19-20,22,24,29,31H,2-11,15,18,21,23,25-27H2,1H3,(H2,38,42)(H2,39,40,41,45)