Mrv0541 08271307242D          

 35 34  0  0  0  0            999 V2000
    1.1404   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    2.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -2.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.2568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.3713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 33 19  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032016

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)

> <INCHI_KEY>
RYMQVKWYNXBGIX-UHFFFAOYSA-N

> <FORMULA>
C19H32N4O10S2

> <MOLECULAR_WEIGHT>
540.608

> <EXACT_MASS>
540.155984644

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17264045786667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-7.031397390889965

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0725688922867893

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4776288377960936

> <JCHEM_PKA_STRONGEST_BASIC>
9.613044647650137

> <JCHEM_POLAR_SURFACE_AREA>
259.43999999999994

> <JCHEM_REFRACTIVITY>
124.75319999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine

$$$$