1-[3-[[[azanyl-[[4-[2-[[(E)-1-(methylamino)-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-(methylamino)-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-(methylamino)-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-(methylamino)-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-(methylamino)-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-(methylamino)-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: C34H37N11O4S2 MolecularWeight: 727.85888

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)NC(=NCC2=CC(=CC=C2)NC(=O)NC3C(=O)N(C4=CC=CC=C4C(=N3)C5=CC=CC=C5)C)N

Isomeric SMILES

CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)NC(=NCC2=CC(=CC=C2)NC(=O)N[C@H]3C(=O)N(C4=CC=CC=C4C(=N3)C5=CC=CC=C5)C)N

InChI

InChI=1S/C34H37N11O4S2/c1-36-28(19-45(48)49)37-15-16-50-20-25-21-51-34(40-25)43-32(35)38-18-22-9-8-12-24(17-22)39-33(47)42-30-31(46)44(2)27-14-7-6-13-26(27)29(41-30)23-10-4-3-5-11-23/h3-14,17,19,21,30,36-37H,15-16,18,20H2,1-2H3,(H2,39,42,47)(H3,35,38,40,43)/b28-19+/t30-/m0/s1