
 CHEMBL172354

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.1188    2.4652    1.8450 C   0  0  0  0  0
    2.0901    1.4585    1.2228 C   0  0  0  0  0
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    2.0002   -2.3395    3.7940 C   0  0  0  0  0
    3.1873   -1.7789    3.3091 C   0  0  0  0  0
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    0.6585    3.0985    1.0788 H   0  0  0  0  0
    1.6356    3.1149    2.5589 H   0  0  0  0  0
    0.3170    1.9498    2.3845 H   0  0  0  0  0
    2.5054    0.8550    2.0371 H   0  0  0  0  0
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    3.7069    2.8890    1.2516 H   0  0  0  0  0
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    4.2604    0.2917    0.3530 H   0  0  0  0  0
    4.0137    0.8590   -4.1510 H   0  0  0  0  0
    4.8463    2.3514   -4.5544 H   0  0  0  0  0
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    1.8728    4.5533   -3.8041 H   0  0  0  0  0
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    7.2173    5.9490   -0.6415 H   0  0  0  0  0
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    1.4607    3.2674   -5.8349 H   0  0  0  0  0
   -0.0104    1.2538   -5.7223 H   0  0  0  0  0
   -0.4366   -0.9765   -6.6849 H   0  0  0  0  0
    1.3969   -2.2391   -7.7761 H   0  0  0  0  0
    3.6681   -1.2553   -7.9148 H   0  0  0  0  0
    4.1133    0.9814   -6.9810 H   0  0  0  0  0
    6.2627    1.9831   -0.6556 H   0  0  0  0  0
    4.7541    1.3223    2.5691 H   0  0  0  0  0
    6.2389    1.7656    3.3681 H   0  0  0  0  0
    7.2212   -0.4813    2.8665 H   0  0  0  0  0
    5.7917   -0.9365    1.9628 H   0  0  0  0  0
    6.9854   -0.3312    5.6864 H   0  0  0  0  0
    5.2640   -1.2825    7.2351 H   0  0  0  0  0
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    1.2133   -2.6152    3.0962 H   0  0  0  0  0
    3.3163   -1.6260    2.2424 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172354

>  <PubChem CID>
44382749

>  <Formula>
C30H36N4O5

>  <Molecular Weight>
532.641000

>  <IUPAC Name>
2-[(2S,5S)-5-benzyl-1-[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-4-methylpentanoyl]-3-oxopiperazin-2-yl]acetic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CC(NC(=O)C1CC(=O)O)CC2=CC=CC=C2)NC(=O)CCC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1C[C@@H](NC(=O)[C@@H]1CC(=O)O)CC2=CC=CC=C2)NC(=O)CCC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C30H36N4O5/c1-19(2)14-25(33-27(35)13-12-21-17-31-24-11-7-6-10-23(21)24)30(39)34-18-22(15-20-8-4-3-5-9-20)32-29(38)26(34)16-28(36)37/h3-11,17,19,22,25-26,31H,12-16,18H2,1-2H3,(H,32,38)(H,33,35)(H,36,37)/t22-,25-,26-/m0/s1

>  <InChI Key>
NZIAQNWQWOCPMT-HRNNMHKYSA-N

