N-[[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium

Systemtic Name: N-[[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium Openeye Name: N-[[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium CAS Name: N-[[3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium IUPAC Name: N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium Traditional Name: N-[[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium Formula: C27H26N5O2S+ MolecularWeight: 484.59264

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C[N+]#CC4=CC=CC=C4)C(=O)C(CS)N

Isomeric SMILES

CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C[N+]#CC4=CC=CC=C4)C(=O)C(CS)N

InChI

InChI=1S/C27H25N5O2S/c1-31(26(33)22(28)17-35)25-27(34)32(18-29-16-19-10-4-2-5-11-19)23-15-9-8-14-21(23)24(30-25)20-12-6-3-7-13-20/h2-15,22,25H,17-18,28H2,1H3/p+1