Mrv1652304032019072D          

 27 28  0  0  0  0            999 V2000
    1.1048   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -3.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -5.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -5.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -5.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -6.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -4.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -5.8490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -4.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -4.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  4  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062572

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)22-18(24)16-10-7-11-23(16)19(25)15(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,3,7,10-12,21H2,1-2H3,(H,22,24)(H,26,27)

> <INCHI_KEY>
FZBGMXYQPACKNC-UHFFFAOYSA-N

> <FORMULA>
C20H29N3O4

> <MOLECULAR_WEIGHT>
375.469

> <EXACT_MASS>
375.215806426

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.881624378454504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.02328900036414265

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.835441401862493

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7328209072784326

> <JCHEM_PKA_STRONGEST_BASIC>
8.002784221311185

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
101.51849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062572

> <GENERIC_NAME>
Phe-Pro-Ile

$$$$