WIO

(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Created: 2022-09-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count4
Bond Count75
Aromatic Bond Count6
2D diagram of WIO
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Chemical Component Summary

Name(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(3-fluoranylphenoxy)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
FormulaC24 H36 F N3 O9 S
Molecular Weight561.621
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2cccc(c2)F
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2cccc(c2)F
InChIInChI1.06 InChI=1S/C24H36FN3O9S/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
InChIKeyInChI1.06 PKFJNVLUPJZVQH-SXTKRDDTSA-N

Related Resource References

Resource NameReference
PubChem 165111577