3-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]propanamide

Systemtic Name: 3-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]propanamide Openeye Name: 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]propanamide CAS Name: 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide IUPAC Name: 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide Traditional Name: 3-[[(6aS)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]amino]-2-keto-ethyl]propionamide Formula: C22H28N6O7 MolecularWeight: 488.49372

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCC(=O)NCC(=O)NCC(=O)NCC(=O)N

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCC(=O)NCC(=O)NCC(=O)NCC(=O)N

InChI

InChI=1S/C22H28N6O7/c1-34-16-7-14-15(24-9-13-3-2-5-28(13)22(14)33)8-17(16)35-6-4-19(30)26-11-21(32)27-12-20(31)25-10-18(23)29/h7-9,13H,2-6,10-12H2,1H3,(H2,23,29)(H,25,31)(H,26,30)(H,27,32)/t13-/m0/s1