
 CHEMBL57322

 81 84  0  0  0  0  0  0  0  0999 V2000
   -1.2427    2.3359    1.4009 C   0  0  0  0  0
   -0.5800    2.1311    2.6094 C   0  0  0  0  0
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    3.0413   -0.4298    1.2951 C   0  0  0  0  0
    4.0270   -1.4635    1.5668 N   0  0  0  0  0
    5.3502   -1.4687    1.2290 C   0  0  0  0  0
    6.0240   -2.4594    1.5231 O   0  0  0  0  0
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    6.3745    0.7366    1.7372 C   0  0  0  0  0
    6.8855    2.0629    1.2629 C   0  0  0  0  0
    8.2010    2.3757    0.9775 C   0  0  0  0  0
    8.2578    3.6856    0.5874 N   0  0  0  0  0
    7.0046    4.2488    0.6285 C   0  0  0  0  0
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    7.1577   -0.6379   -0.1735 N   0  0  0  0  0
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   12.3405    2.4605   -4.5617 C   0  0  0  0  0
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    8.3116   -1.6157   -6.4468 N   0  0  0  0  0
   -1.9813    3.1282    1.3130 H   0  0  0  0  0
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    1.3029   -1.7159    1.1977 H   0  0  0  0  0
    1.6873   -1.1744    2.8124 H   0  0  0  0  0
    3.3651    0.4806    1.8083 H   0  0  0  0  0
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    3.7190   -2.3470    1.9592 H   0  0  0  0  0
    5.2713    0.2547   -0.0923 H   0  0  0  0  0
    7.1458    0.2651    2.3626 H   0  0  0  0  0
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    9.1010    1.7768    1.0165 H   0  0  0  0  0
    9.0975    4.1777    0.3160 H   0  0  0  0  0
    7.3041    6.3135    0.0167 H   0  0  0  0  0
    4.8886    6.8615    0.2483 H   0  0  0  0  0
    3.2737    5.1376    0.9710 H   0  0  0  0  0
    4.0285    2.8409    1.4852 H   0  0  0  0  0
    7.9710   -0.9049    0.3642 H   0  0  0  0  0
    9.1939   -0.9349   -1.6883 H   0  0  0  0  0
    9.5313   -3.3307   -2.5024 H   0  0  0  0  0
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    8.1232   -3.2585    0.2120 H   0  0  0  0  0
    9.7675   -2.6592   -0.0163 H   0  0  0  0  0
   11.2671   -4.3286   -1.3483 H   0  0  0  0  0
   11.1439   -5.9342   -0.6883 H   0  0  0  0  0
    7.3815   -1.2453   -3.9621 H   0  0  0  0  0
    8.3785    0.2996   -5.6105 H   0  0  0  0  0
   10.0575    0.0107   -7.5856 H   0  0  0  0  0
   11.0922   -0.8744   -6.4864 H   0  0  0  0  0
    9.5189    2.4316   -7.2201 H   0  0  0  0  0
   10.3485    4.5746   -6.3211 H   0  0  0  0  0
   12.1399    4.6028   -4.6057 H   0  0  0  0  0
   13.1246    2.4676   -3.8091 H   0  0  0  0  0
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    7.9557   -1.2420   -7.3266 H   0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL57322

>  <PubChem CID>
44300537

>  <Formula>
C33H38N6O4

>  <Molecular Weight>
582.705000

>  <IUPAC Name>
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanediamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C33H38N6O4/c34-26(19-23-11-5-2-6-12-23)31(41)38-28(15-16-30(35)40)33(43)39-29(20-24-21-37-27-14-8-7-13-25(24)27)32(42)36-18-17-22-9-3-1-4-10-22/h1-14,21,26,28-29,37H,15-20,34H2,(H2,35,40)(H,36,42)(H,38,41)(H,39,43)/t26-,28?,29?/m1/s1

>  <InChI Key>
FLGOZEKGMQXOOG-CSJMBUEXSA-N

