
 CHEMBL325290

 78 79  0  0  0  0  0  0  0  0999 V2000
    3.6587   -1.7174    0.5487 C   0  0  0  0  0
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    3.2695    1.5608    0.6069 H   0  0  0  0  0
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    4.3498   -1.4242   -1.4790 H   0  0  0  0  0
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    0.4863    3.9478   -4.8717 H   0  0  0  0  0
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    6.0539    4.8343   -6.4334 H   0  0  0  0  0
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    5.0453    1.9569   -6.1420 H   0  0  0  0  0
    7.4878    3.1418   -7.5398 H   0  0  0  0  0
    7.0693    1.4185   -7.4569 H   0  0  0  0  0
    9.5013    2.9792   -7.3162 H   0  0  0  0  0
   10.5538    3.3267   -6.0669 H   0  0  0  0  0
    8.7996    1.9460   -3.6084 H   0  0  0  0  0
   10.3079    1.7170   -4.2819 H   0  0  0  0  0
    4.9809    6.0406   -7.6890 H   0  0  0  0  0
    2.6187    6.0224   -9.5104 H   0  0  0  0  0
    5.1268    7.8291   -9.4112 H   0  0  0  0  0
    3.5806    8.2963   -8.7680 H   0  0  0  0  0
    5.5857    7.9120  -11.8133 H   0  0  0  0  0
    5.0103    9.0296  -13.9341 H   0  0  0  0  0
    2.7864   10.0881  -14.2249 H   0  0  0  0  0
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  1  5  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL325290

>  <PubChem CID>
10437423

>  <Formula>
C25H39N9O5

>  <Molecular Weight>
545.645000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(NC1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
C1C[C@@H](NC1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H39N9O5/c26-20(35)11-10-18(33-22(37)16-8-4-12-30-16)24(39)32-17(9-5-13-31-25(28)29)23(38)34-19(21(27)36)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,30H,4-5,8-14H2,(H2,26,35)(H2,27,36)(H,32,39)(H,33,37)(H,34,38)(H4,28,29,31)/t16-,17+,18+,19+/m1/s1

>  <InChI Key>
VVKYIUFJEDANQO-XWSJACJDSA-N

