Mrv0541 02231217072D          

 40 41  0  0  1  0            999 V2000
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    1.1529   -9.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6383  -12.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03702

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)NCC(O)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=MRTSIBBMOWLRPY-MISYRCLQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.4442441777457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
570.230134045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33F3N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0831815816666666

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
570.558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.017148162247324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.077238182156013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7830182558917457

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
135.50769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid

$$$$