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Casrn : 164514-52-7

MolName : (2R,3S,4S,1'S,2'R)-4-(((N-((Benzyloxy)carbonyl)-L-tert-leucyl)amino)-3-hydroxy-2-((4-methoxybenzyl)amino)-5-phenylpentan(2'-hydroxy-1'-indanyl)amide

MolecularFormula : C42H50N4O7

Smiles : CC(C)(C)[C@@H](C(N[C@@H](Cc1ccccc1)[C@H]([C@H](C(N[C@H]([C@@H](C1)O)c2c1cccc2)=O)NCc(cc1)ccc1OC)O)=O)NC(OCc1ccccc1)=O

InChI : InChI=1S/C42H50N4O7/c1-42(2,3)38(46-41(51)53-26-29-15-9-6-10-16-29)40(50)44-33(23-27-13-7-5-8-14-27)37(48)36(43-25-28-19-21-31(52-4)22-20-28)39(49)45-35-32-18-12-11-17-30(32)24-34(35)47/h5-22,33-38,43,47-48H,23-26H2,1-4H3,(H,44,50)(H,45,49)(H,46,51)/t33-,

InChIK : ZVWSWYSIMOZTTG-QVDBQUMVSA-N

CanonicalSyTyLFy : 5dbc9d7c8365c637

TotalMolweight : 722.88

Molweight : 722.88

MonoisotopicMass : 722.367951

CLogP : 4.2614

CLogS : -6.51

H Acceptors : 11

H Donors : 6

TotalSurfaceArea : 560.32

Relative PSA : 0.23408

PolarSurfaceArea : 158.25

Druglikeness : -23.512

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.41509

Molecula Flexibility : 0.43363

Molecular Complexity : 0.89559

Fragments : 1

Non HAtoms : 53

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 6

Rotatable Bond : 17

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 20

Symmetricatoms : 8

Amides : 3

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : this enantiomer