Mrv2304 12142316452D          

 47 50  0  0  1  0            999 V2000
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    2.8579   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04427

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(OCC1=CC=CC=C1)S(=O)(=O)CC[C@H](CCC1=CC=CC=C1)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])C(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1

> <INCHI_KEY>
PPIYQXGSPPWVLJ-CONSDPRKSA-N

> <FORMULA>
C33H43N5O5S

> <MOLECULAR_WEIGHT>
621.79

> <EXACT_MASS>
621.298490201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0032388402956527

> <JCHEM_AVERAGE_POLARIZABILITY>
68.26579989595272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S)-1-[(benzyloxy)sulfamoyl]-5-phenylpentan-3-yl]-2-[(4-methylpiperazine-1-carbonyl)amino]-3-phenylpropanamide

> <JCHEM_LOGP>
3.396217952

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.467225543504044

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.095459707219044

> <JCHEM_PKA_STRONGEST_BASIC>
7.619888125779817

> <JCHEM_POLAR_SURFACE_AREA>
120.08

> <JCHEM_REFRACTIVITY>
171.38459999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S)-1-(benzyloxysulfamoyl)-5-phenylpentan-3-yl]-2-(4-methylpiperazine-1-carbonylamino)-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04427

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(3S)-1-[(Benzyloxy)sulfamoyl]-5-phenyl-3-pentanyl}-Nα-[(4-methyl-1-piperazinyl)carbonyl]-L-phenylalaninamide

$$$$