YKY

(1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid

Created: 2021-03-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count63
Aromatic Bond Count6
2D diagram of YKY
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Chemical Component Summary

Name(1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-2-[(2-fluorophenyl)methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propane-1-sulfonic acid
FormulaC21 H28 F N3 O8 S
Molecular Weight501.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OCc1ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH](O)[S](O)(=O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=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]1CC=NC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F
InChIInChI1.03 InChI=1S/C21H28FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,8,12-13,16-17,20,28H,7,9-11H2,1-2H3,(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20+/m0/s1
InChIKeyInChI1.03 VAWJCTITNJHIPN-VZYKRBATSA-N

Related Resource References

Resource NameReference
PubChem 155818911