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Casrn : 133343-34-7

MolName : (2R)-2-Acetamido-3-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl}sulfanyl)propanoic acidLactacystin

MolecularFormula : C15H24N2O7S

Smiles : CC(C)[C@@H]([C@@]([C@H]([C@H]1C)O)(C(SC[C@@H](C(O)=O)NC(C)=O)=O)NC1=O)O

InChI : InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9-,10-,11-,15+/m0/s1

InChIK : DAQAKHDKYAWHCG-KEHSXILYSA-N

CanonicalSyTyLFy : c0f77de93aaf7bee

TotalMolweight : 376.429

Molweight : 376.429

MonoisotopicMass : 376.130423

CLogP : -2.3293

CLogS : -0.763

H Acceptors : 9

H Donors : 5

TotalSurfaceArea : 266.17

Relative PSA : 0.49544

PolarSurfaceArea : 178.33

Druglikeness : -8.445

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.44

Molecula Flexibility : 0.65154

Molecular Complexity : 0.8737

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 5

Rotatable Bond : 8

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 15

Symmetricatoms : 1

Amides : 2

AcidicOxygens : 1

StereoCon : this enantiomer