Mrv1652306031608252D          

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M  END
> <DATABASE_ID>
CHEM044623

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(C(O)=NC2=CC=CC=C2)C(=C(N1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)

> <INCHI_KEY>
NPPZOMYSGNZDKY-UHFFFAOYSA-N

> <FORMULA>
C40H47FN2O5

> <MOLECULAR_WEIGHT>
654.823

> <EXACT_MASS>
654.346900784

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80198732556244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl}ethyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboximidic acid

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
9.01688175666667

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.128993926263163

> <JCHEM_PKA_STRONGEST_BASIC>
0.7556267249491584

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
189.73520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl}ethyl)-5-(4-fluorophenyl)-2-isopropyl-N,4-diphenylpyrrole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1-dimethylethyl 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-(4R,6R)-1,3-dioxane-4-acetate, tert-butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1

> <CAS>
125971-95-1

$$$$