WIZ

3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid

Created: 2023-10-05
Last modified:  2024-10-09

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count60
Aromatic Bond Count18
2D diagram of WIZ
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Chemical Component Summary

Name3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
Systematic Name (OpenEye OEToolkits)3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
FormulaC25 H23 Br N4 O5
Molecular Weight539.378
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(c(c1)Br)Oc2cccc(c2)C(=O)O)NC(=O)CC(=O)Nc3ccc(cc3)C(=N)N
Canonical SMILESCACTVS3.385 C[C@H](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/c1ccc(cc1)NC(=O)CC(=O)N[C@@H](C)c2ccc(c(c2)Br)Oc3cccc(c3)C(=O)O)\N
InChIInChI1.06 InChI=1S/C25H23BrN4O5/c1-14(29-22(31)13-23(32)30-18-8-5-15(6-9-18)24(27)28)16-7-10-21(20(26)12-16)35-19-4-2-3-17(11-19)25(33)34/h2-12,14H,13H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)/t14-/m0/s1
InChIKeyInChI1.06 IZJDVOLJHMNMMC-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 172052309