Untitled Document-1
  Mrv0541 02231220492D          

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M  END
> <DATABASE_ID>
BMDB0006730

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N7O11/c1-11(21(38)32-17(25(42)43)10-20(36)37)29-23(40)16(9-19(28)35)31-24(41)15(8-12-2-4-13(33)5-3-12)30-22(39)14(26)6-7-18(27)34/h2-5,11,14-17,33H,6-10,26H2,1H3,(H2,27,34)(H2,28,35)(H,29,40)(H,30,39)(H,31,41)(H,32,38)(H,36,37)(H,42,43)/t11-,14-,15-,16-,17-/m0/s1

> <INCHI_KEY>
WKBAPRRMZYHPNB-BXBUPLCLSA-N

> <FORMULA>
C25H35N7O11

> <MOLECULAR_WEIGHT>
609.5857

> <EXACT_MASS>
609.239454997

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41499755268038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]propanamido]butanedioic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-6.981508773031108

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.912430271120757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2180533881820503

> <JCHEM_PKA_STRONGEST_BASIC>
7.913738765379223

> <JCHEM_POLAR_SURFACE_AREA>
323.43

> <JCHEM_REFRACTIVITY>
142.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]propanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006730

> <GENERIC_NAME>
QYNAD

> <SYNONYMS>
L-glutaminyl-L-tyrosyl-L-asparaginyl-L-alanyl-L-Aspartic acid  

$$$$