F20

N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE

Created: 2006-05-04
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count3
Bond Count70
Aromatic Bond Count18
2D diagram of F20
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Chemical Component Summary

NameN-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE
SynonymsISOTHIAZOLIDINONE ANALOG
Systematic Name (OpenEye OEToolkits)N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]benzamide
FormulaC28 H28 N4 O6 S
Molecular Weight548.61
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C4NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)c2ccccc2)Cc3ccccc3)C4
SMILESCACTVS3.341NC(=O)[CH](Cc1ccc(cc1)[CH]2CC(=O)N[S]2(=O)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)c4ccccc4
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4
Canonical SMILESCACTVS3.341 NC(=O)[C@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24-/m0/s1
InChIKeyInChI1.03 ZSFPNCCMRAHJSA-HJOGWXRNSA-N

Related Resource References

Resource NameReference
PubChem 9547917