Mrv0541 02231218532D          

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M  END
> <DATABASE_ID>
BMDB0001045

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1

> <INCHI_KEY>
URLZCHNOLZSCCA-VABKMULXSA-N

> <FORMULA>
C28H37N5O7

> <MOLECULAR_WEIGHT>
555.6227

> <EXACT_MASS>
555.269298563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.94392046214587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.8638327128310346

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509926614598232

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7021072404559847

> <JCHEM_PKA_STRONGEST_BASIC>
7.727305934916092

> <JCHEM_POLAR_SURFACE_AREA>
199.95

> <JCHEM_REFRACTIVITY>
145.59159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001045

> <GENERIC_NAME>
Enkephalin L

> <SYNONYMS>
Leucine enkephalin; [5-Leucine]Enkephalin; [Leu 5]enkephalin; [Leu5]-Enkephalin; [leu]enkephalin

$$$$