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Casrn : 185897-02-3

MolName : (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-{[(~2~H_4_)pyridin-3-yl](~2~H_2_)methyl}piperazine-2-carboxamide (non-preferred name)

MolecularFormula : C36H41N5O4D6

Smiles : [2H]C([2H])(c1c([2H])nc([2H])c([2H])c1[2H])N1C[C@@H](C(NC(C)(C)C)=O)N(C[C@H](C[C@@H](Cc2ccccc2)C(N[C@H]([C@@H](C2)O)c3c2cccc3)=O)O)CC1

InChI : InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

InChIK : CBVCZFGXHXORBI-JYVVPHGCSA-N

CanonicalSyTyLFy : 4e5de48251ab8373

TotalMolweight : 619.837

Molweight : 619.837

MonoisotopicMass : 619.399855

CLogP : 2.8457

CLogS : -3.323

H Acceptors : 9

H Donors : 4

TotalSurfaceArea : 476.03

Relative PSA : 0.19593

PolarSurfaceArea : 118.03

Druglikeness : 6.0099

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : unwanted atom

Shape Index : 0.41176

Molecula Flexibility : 0.47977

Molecular Complexity : 0.9583

Fragments : 1

Non HAtoms : 51

NonCHAtoms : 15

Electronegative Atoms : 9

StereoCenters : 5

Rotatable Bond : 12

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 21

Symmetricatoms : 5

Amides : 2

Amines : 2

AlkylAmines : 2

Aromatic Nitrogens : 1

BasicNitrogens : 2

StereoCon : this enantiomer