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Casrn : 173091-93-5

MolName : (2,3'-Bi-1H-pyrrole)-4-acetic acid, 5'-((2S,3S)-3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-alpha,5'-bis(phenylmethyl)-, methyl ester, (aR,2S,5'S)-

MolecularFormula : C44H53N3O7

Smiles : CC(C)C[C@@]1(C2=CN[C@](C[C@@H]([C@H](Cc3ccccc3)NC(OC(C)(C)C)=O)O)(Cc3ccccc3)C2=O)NC=C([C@@H](Cc2ccccc2)C(OC)=O)C1=O

InChI : InChI=1S/C44H53N3O7/c1-29(2)24-44(38(49)34(27-46-44)33(40(51)53-6)22-30-16-10-7-11-17-30)35-28-45-43(39(35)50,25-32-20-14-9-15-21-32)26-37(48)36(23-31-18-12-8-13-19-31)47-41(52)54-42(3,4)5/h7-21,27-29,33,36-37,45-46,48H,22-26H2,1-6H3,(H,47,52)/t33-,36+,37

InChIK : QUDJJQVGSBUVMG-WYIKCZTRSA-N

CanonicalSyTyLFy : 3c0c223f9fe5ac17

TotalMolweight : 735.919

Molweight : 735.919

MonoisotopicMass : 735.388352

CLogP : 5.9583

CLogS : -7.226

H Acceptors : 10

H Donors : 4

TotalSurfaceArea : 570.52

Relative PSA : 0.2097

PolarSurfaceArea : 143.06

Druglikeness : -55.343

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.37037

Molecula Flexibility : 0.51622

Molecular Complexity : 1.005

Fragments : 1

Non HAtoms : 54

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 5

Rotatable Bond : 18

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 21

Symmetricatoms : 9

Amides : 1

StereoCon : this enantiomer