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Casrn : 1356350-62-3

MolName : (2R,2'R)-3,3'-{[(2S,5S)-3,6-Dioxopiperazine-2,5-diyl]bis[(ethane-2,1-diyl)sulfanediyl]}bis(2-aminopropanoic acid) (non-preferred name)

MolecularFormula : C14H24N4O6S2

Smiles : N[C@@H](CSCC[C@@H](C(N[C@H]1CCSC[C@@H](C(O)=O)N)=O)NC1=O)C(O)=O

InChI : InChI=1S/C14H24N4O6S2/c15-7(13(21)22)5-25-3-1-9-11(19)18-10(12(20)17-9)2-4-26-6-8(16)14(23)24/h7-10H,1-6,15-16H2,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t7-,8-,9-,10+/m0/s1

InChIK : UOYAHDLVIBDYQT-AATLWQCWSA-N

CanonicalSyTyLFy : ac083d30a8816528

TotalMolweight : 408.499

Molweight : 408.499

MonoisotopicMass : 408.113726

CLogP : -6.7814

CLogS : -1.418

H Acceptors : 10

H Donors : 6

TotalSurfaceArea : 291.2

Relative PSA : 0.5728

PolarSurfaceArea : 235.44

Druglikeness : -1.8292

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69231

Molecula Flexibility : 0.71695

Molecular Complexity : 0.72502

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 4

Rotatable Bond : 12

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 16

Symmetricatoms : 13

Amides : 2

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

AcidicOxygens : 2

StereoCon : this enantiomer