Mrv1652310211600062D          

 52 55  0  0  1  0            999 V2000
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    3.0401   -5.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4491   -6.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5580   -7.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043   -8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416   -7.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2700   -6.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9431   -4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -3.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2506   -3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043   -2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7760   -3.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5386   -4.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.4103   -5.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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 29 30  2  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12370

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC1=CC=C2C=CC=CC2=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
NEHWBYHLYZGBNO-BVEPWEIPSA-N

> <FORMULA>
C38H49N9O5

> <MOLECULAR_WEIGHT>
711.868

> <EXACT_MASS>
711.385665714

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.05357211534492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-amino-2-methylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-3-(naphthalen-2-yl)propanamido]-3-phenylpropanamido]hexanamide

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.6389445383333345

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.19706906827904

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.793802864460481

> <JCHEM_PKA_STRONGEST_BASIC>
10.198883950648652

> <JCHEM_POLAR_SURFACE_AREA>
240.21

> <JCHEM_REFRACTIVITY>
196.2188

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-amino-2-methylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-3-(naphthalen-2-yl)propanamido]-3-phenylpropanamido]hexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12370

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ipamorelin

> <SYNONYMS>
Ipamorelin

$$$$