Mrv1652304032019082D          

 25 26  0  0  1  0            999 V2000
   -3.4449    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    3.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    3.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    4.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.7010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8186    5.7590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0472    2.9190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0179    4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    3.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    4.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    4.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    6.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    4.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    6.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    3.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  6  0  0  0
 14 12  1  0  0  0  0
 11 15  1  6  0  0  0
 12 16  1  6  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 12 25  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0062578

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)/t10-,11-,12-/m0/s1

> <INCHI_KEY>
DOFAQXCYFQKSHT-SRVKXCTJSA-N

> <FORMULA>
C15H25N3O4

> <MOLECULAR_WEIGHT>
311.382

> <EXACT_MASS>
311.184506297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.427878674487935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-2.483689994814094

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4366201051842626

> <JCHEM_PKA_STRONGEST_BASIC>
8.2063686408534

> <JCHEM_POLAR_SURFACE_AREA>
103.94000000000001

> <JCHEM_REFRACTIVITY>
79.46589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062578

> <GENERIC_NAME>
Val-Pro-Pro

$$$$