WIX

(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]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 Count71
Chiral Atom Count5
Bond Count72
Aromatic Bond Count6
2D diagram of WIX
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Chemical Component Summary

Name(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(1~{S},2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-(3-chlorophenyl)-2-oxidanyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
FormulaC23 H34 Cl N3 O9 S
Molecular Weight564.049
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OC[C](C)(O)c1cccc(Cl)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)(c2cccc(c2)Cl)O
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OC[C@](C)(O)c1cccc(Cl)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)OC[C@@](C)(c2cccc(c2)Cl)O
InChIInChI1.06 InChI=1S/C23H34ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,11,13-14,17-18,21,30,32H,7-10,12H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21-,23-/m0/s1
InChIKeyInChI1.06 HSKHDUVNVQYLID-GRIKLCOCSA-N

Related Resource References

Resource NameReference
PubChem 165111578