QYS

(1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Created: 2020-01-15
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count4
Bond Count71
Aromatic Bond Count0
2D diagram of QYS
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Chemical Component Summary

Name(1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-2-[[4,4-bis(fluoranyl)cyclohexyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
FormulaC21 H35 F2 N3 O8 S
Molecular Weight527.58
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(F)(CCC(COC(=O)NC(CC(C)C)C(NC(CC1C(=O)NCC1)C(S(=O)(=O)O)O)=O)CC2)F
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OCC1CCC(F)(F)CC1)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)OCC2CCC(CC2)(F)F
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)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(O)S(=O)(=O)O)NC(=O)OCC2CCC(CC2)(F)F
InChIInChI1.03 InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19?/m0/s1
InChIKeyInChI1.03 BHZBRFONZANPNK-ZYHFAYPJSA-N

Related Resource References

Resource NameReference
PubChem 146681137