8JV

(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

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

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count3
Bond Count61
Aromatic Bond Count12
2D diagram of 8JV
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Chemical Component Summary

Name(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
FormulaC24 H28 N2 O5
Molecular Weight424.49
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CN[CH](CCc3ccccc3)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)C2CCC(N2C(=O)CNC(CCc3ccccc3)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(=O)O)C(=O)O
InChIInChI1.06 InChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1
InChIKeyInChI1.06 WVLQTFUZRYRSBE-HBMCJLEFSA-N

Related Resource References

Resource NameReference
PubChem 162624757