ethyl (3R)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]butanoate

Systemtic Name: ethyl (3R)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]butanoate Openeye Name: ethyl (3R)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate CAS Name: (3R)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid ethyl ester IUPAC Name: ethyl (3R)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate Traditional Name: (3R)-3-[7-[2-(4-amidinophenyl)ethynyl]-2,5-diketo-1-methyl-3H-1,4-benzodiazepin-4-yl]butyric acid ethyl ester Formula: C25H26N4O4 MolecularWeight: 446.49834

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)N1CC(=O)N(C2=C(C1=O)C=C(C=C2)C#CC3=CC=C(C=C3)C(=N)N)C

Isomeric SMILES

CCOC(=O)C[C@@H](C)N1CC(=O)N(C2=C(C1=O)C=C(C=C2)C#CC3=CC=C(C=C3)C(=N)N)C

InChI

InChI=1S/C25H26N4O4/c1-4-33-23(31)13-16(2)29-15-22(30)28(3)21-12-9-18(14-20(21)25(29)32)6-5-17-7-10-19(11-8-17)24(26)27/h7-12,14,16H,4,13,15H2,1-3H3,(H3,26,27)/t16-/m1/s1