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Casrn : 1256751-11-7

MolName : (1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-(3-methyl-N-{[2-(~2~H_3_)methyl(~2~H_6_)propan-2-yl]carbamoyl}-L-valyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

MolecularFormula : C27H36N5O5D9

Smiles : [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(N[C@@H](C(C)(C)C)C(N(C[C@@H]1C(C)(C)[C@H]11)[C@@H]1C(NC(CC1CCC1)C(C(N)=O)=O)=O)=O)=O

InChI : InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17+,18-,20+/m0/s1/i4D3,5D3,6D3

InChIK : LHHCSNFAOIFYRV-LFAXYXOCSA-N

CanonicalSyTyLFy : 53a01ae54bb38717

TotalMolweight : 528.74

Molweight : 528.74

MonoisotopicMass : 528.397645

CLogP : 1.3825

CLogS : -4.018

H Acceptors : 10

H Donors : 4

TotalSurfaceArea : 388.06

Relative PSA : 0.30511

PolarSurfaceArea : 150.7

Druglikeness : -10.309

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : unwanted atom

Shape Index : 0.36957

Molecula Flexibility : 0.52418

Molecular Complexity : 0.88809

Fragments : 1

Non HAtoms : 46

NonCHAtoms : 19

Electronegative Atoms : 10

StereoCenters : 5

Rotatable Bond : 13

Rings Closures : 3

Small Rings : 4

Sp3Atoms : 22

Symmetricatoms : 14

Amides : 5

StereoCon : unknown chirality