
 CHEMBL344489

 91 94  0  0  0  0  0  0  0  0999 V2000
   12.2978   -3.6881   -3.9459 C   0  0  0  0  0
   11.3958   -2.5009   -4.1383 C   0  0  0  0  0
   11.1366   -2.0521   -5.2504 O   0  0  0  0  0
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    9.6279   -2.2383    1.4976 N   0  0  0  0  0
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    9.7472    1.5255   -2.7177 O   0  0  0  0  0
   11.8321    0.6329   -2.9115 N   0  0  0  0  0
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   12.7952    3.7191   -4.1356 H   0  0  0  0  0
   11.1404    3.1848   -4.0964 H   0  0  0  0  0
   14.5091    2.1802   -5.4535 H   0  0  0  0  0
   14.7613    0.9798   -7.5958 H   0  0  0  0  0
   12.7600    0.2277   -8.8527 H   0  0  0  0  0
   10.4931    0.6913   -7.9666 H   0  0  0  0  0
   10.2162    1.8876   -5.8310 H   0  0  0  0  0
   10.5927    3.4110   -2.1620 H   0  0  0  0  0
   10.2079    5.0133   -0.7052 H   0  0  0  0  0
   10.0949    3.9381    1.6849 H   0  0  0  0  0
   10.8513    2.5381    0.9793 H   0  0  0  0  0
    8.4287    2.3005    1.1288 H   0  0  0  0  0
    8.9499    2.2088   -0.5401 H   0  0  0  0  0
    8.2609    4.6315   -0.8653 H   0  0  0  0  0
    7.6798    4.6533    0.7934 H   0  0  0  0  0
    6.6820    2.8477   -1.4898 H   0  0  0  0  0
    5.9154    4.3377   -0.9407 H   0  0  0  0  0
    6.2144    1.8533    0.5827 H   0  0  0  0  0
    4.8398    2.5153    0.0188 H   0  0  0  0  0
   10.3298    6.1763    1.2794 H   0  0  0  0  0
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   12.6832    9.2803    1.6454 H   0  0  0  0  0
   10.6369    7.3858   -1.2619 H   0  0  0  0  0
    8.8515    8.9357   -2.0569 H   0  0  0  0  0
    7.9426   11.5421   -1.6277 H   0  0  0  0  0
    8.3963   13.5451   -0.2263 H   0  0  0  0  0
   10.1687   13.4971    1.4929 H   0  0  0  0  0
   11.5233   11.4561    1.8572 H   0  0  0  0  0
   12.7439    7.6204    4.4203 H   0  0  0  0  0
   11.2013    8.0211    5.0726 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL344489

>  <PubChem CID>
44358100

>  <Formula>
C34H43N9O5

>  <Molecular Weight>
657.776000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-amino-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H43N9O5/c1-21(44)40-30(17-24-19-37-20-39-24)34(48)43-29(15-22-9-3-2-4-10-22)33(47)41-27(13-7-8-14-35)32(46)42-28(31(36)45)16-23-18-38-26-12-6-5-11-25(23)26/h2-6,9-12,18-20,27-30,38H,7-8,13-17,35H2,1H3,(H2,36,45)(H,37,39)(H,40,44)(H,41,47)(H,42,46)(H,43,48)/t27-,28+,29+,30-/m0/s1

>  <InChI Key>
ATEVNLOMRGILER-KJHMZRPRSA-N

