Molecule ID: 135883865

IUPAC Name: [4-[[5-[(2S)-2-acetamido-3-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2-hydroxyphenyl]diazenyl]phenyl]arsonic acid

Description: The molecule is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.

SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([As](=O)(O)O)cc2)c1)C(O)=NCC(O)=NCC(O)=NN=C(O)OC(C)(C)C

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/t20-/m0/s1

Molecular Properties:
- Polar Surface Area: 257.0 Ų
- LogP: nan