1-[3-[[[azanyl-[[4-[2-[[(E)-1-methylsulfanyl-2-nitro-ethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]amino]methylidene]amino]methyl]phenyl]-3-[(3R)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

Systemtic Name: 1-[3-[[[azanyl-[[4-[2-[[(E)-1-methylsulfanyl-2-nitro-ethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]amino]methylidene]amino]methyl]phenyl]-3-[(3R)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea Openeye Name: 1-[3-[[[amino-[[4-[2-[[(E)-1-methylsulfanyl-2-nitro-vinyl]amino]ethylsulfanylmethyl]thiazol-2-yl]amino]methylene]amino]methyl]phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea CAS Name: 1-[3-[[[amino-[[4-[[2-[[(E)-1-(methylthio)-2-nitroethenyl]amino]ethylthio]methyl]-2-thiazolyl]amino]methylidene]amino]methyl]phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea IUPAC Name: 1-[3-[[[amino-[[4-[2-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]amino]methylidene]amino]methyl]phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea Traditional Name: 1-[3-[[[amino-[[4-[[2-[[(E)-1-(methylthio)-2-nitro-vinyl]amino]ethylthio]methyl]thiazol-2-yl]amino]methylene]amino]methyl]phenyl]-3-[(3R)-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea Formula: C34H36N10O4S3 MolecularWeight: 744.90924

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CN=C(N)NC4=NC(=CS4)CSCCNC(=C[N+](=O)[O-])SC)C5=CC=CC=C5

Isomeric SMILES

CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CN=C(N)NC4=NC(=CS4)CSCCN/C(=C\[N+](=O)[O-])/SC)C5=CC=CC=C5

InChI

InChI=1S/C34H36N10O4S3/c1-43-27-14-7-6-13-26(27)29(23-10-4-3-5-11-23)40-30(31(43)45)41-33(46)38-24-12-8-9-22(17-24)18-37-32(35)42-34-39-25(21-51-34)20-50-16-15-36-28(49-2)19-44(47)48/h3-14,17,19,21,30,36H,15-16,18,20H2,1-2H3,(H2,38,41,46)(H3,35,37,39,42)/b28-19+/t30-/m0/s1