Mrv1902 02221921002D          

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    6.4302   -0.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11297

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26-/m0/s1

> <INCHI_KEY>
BYUQATUKPXLFLZ-UIOOFZCWSA-N

> <FORMULA>
C30H54N6O5

> <MOLECULAR_WEIGHT>
578.799

> <EXACT_MASS>
578.415568863

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.63104878568188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-(2-hexadecanamidoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.2364455246352075

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187404594546694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4892684693009293

> <JCHEM_PKA_STRONGEST_BASIC>
10.199384069476157

> <JCHEM_POLAR_SURFACE_AREA>
179.3

> <JCHEM_REFRACTIVITY>
158.7901

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoyl tripeptide-1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitoyl oligopeptide

> <SYNONYMS>
Palmitoyl oligopeptide; Palmitoyl tripeptide-1

> <PRODUCTS>
Buddate Reges Intensive Treatment; Cosmeceutical Mask Pack; Derma Anti-Wrinkles; Derma Under Eye; Dermaheal Cosmeceutical Mask Pack Plus

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