8J9

(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid

Created: 2021-10-25
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count3
Bond Count66
Aromatic Bond Count12
2D diagram of 8J9
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Chemical Component Summary

Name(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
FormulaC25 H32 N2 O6
Molecular Weight456.531
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O
SMILESOpenEye OEToolkits2.0.7CCCCC(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(CCc2ccccc2)C(=O)O
Canonical SMILESCACTVS3.385 CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N[C@@H](CCc2ccccc2)C(=O)O
InChIInChI1.06 InChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1
InChIKeyInChI1.06 QJZUXIPDHISQFZ-FKBYEOEOSA-N

Related Resource References

Resource NameReference
PubChem 162624756