[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C25H33N3O6 MolecularWeight: 471.54602

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)CCNC(=O)NC34CC5CC(C3)CC(C5)C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)CCNC(=O)NC34CC5CC(C3)CC(C5)C4)OC1

InChI

InChI=1S/C25H33N3O6/c29-22(27-19-2-3-20-21(11-19)33-7-1-6-32-20)15-34-23(30)4-5-26-24(31)28-25-12-16-8-17(13-25)10-18(9-16)14-25/h2-3,11,16-18H,1,4-10,12-15H2,(H,27,29)(H2,26,28,31)