ethyl 3-[5-cyano-2-[[1-cyclohexyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate

Systemtic Name: ethyl 3-[5-cyano-2-[[1-cyclohexyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate Openeye Name: ethyl 3-[5-cyano-2-[(1-cyclohexyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)carbamoyl]phenyl]propanoate CAS Name: 3-[5-cyano-2-[[(1-cyclohexyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)amino]-oxomethyl]phenyl]propanoic acid ethyl ester IUPAC Name: ethyl 3-[5-cyano-2-[(1-cyclohexyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)carbamoyl]phenyl]propanoate Traditional Name: 3-[5-cyano-2-[(1-cyclohexyl-2,5-diketo-3H-1,4-benzodiazepin-4-yl)carbamoyl]phenyl]propionic acid ethyl ester Formula: C28H30N4O5 MolecularWeight: 502.5616

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC1=C(C=CC(=C1)C#N)C(=O)NN2CC(=O)N(C3=CC=CC=C3C2=O)C4CCCCC4

Isomeric SMILES

CCOC(=O)CCC1=C(C=CC(=C1)C#N)C(=O)NN2CC(=O)N(C3=CC=CC=C3C2=O)C4CCCCC4

InChI

InChI=1S/C28H30N4O5/c1-2-37-26(34)15-13-20-16-19(17-29)12-14-22(20)27(35)30-31-18-25(33)32(21-8-4-3-5-9-21)24-11-7-6-10-23(24)28(31)36/h6-7,10-12,14,16,21H,2-5,8-9,13,15,18H2,1H3,(H,30,35)