
 CHEMBL544284

 79 82  0  0  0  0  0  0  0  0999 V2000
   13.8622   -2.6587    6.2625 C   0  0  0  0  0
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    9.0161   -2.9754   10.3491 H   0  0  0  0  0
    9.2699   -5.4252   10.1389 H   0  0  0  0  0
    9.0638   -6.5299    7.9385 H   0  0  0  0  0
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    8.3755    0.7238    8.6387 H   0  0  0  0  0
    6.3765   -0.4552    4.8092 H   0  0  0  0  0
    4.4057    0.9706    3.7865 H   0  0  0  0  0
    2.8867   -1.1774    2.2035 H   0  0  0  0  0
    3.5235    0.2974    1.5003 H   0  0  0  0  0
    1.2621    0.7894    1.8725 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>
CHEMBL544284

>  <PubChem CID>
44304144

>  <Formula>
C33H35N5O6

>  <Molecular Weight>
597.672000

>  <IUPAC Name>
benzyl (2S)-2-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)NC(=O)C(CC3=CN(C4=CC=CC=C43)C=O)NC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)[C@@H](CC3=CN(C4=CC=CC=C43)C=O)NC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C33H35N5O6/c34-26(15-16-30(35)40)31(41)36-27(18-24-19-38(21-39)29-14-8-7-13-25(24)29)32(42)37-28(17-22-9-3-1-4-10-22)33(43)44-20-23-11-5-2-6-12-23/h1-14,19,21,26-28H,15-18,20,34H2,(H2,35,40)(H,36,41)(H,37,42)/t26-,27+,28-/m0/s1

>  <InChI Key>
AHJZCPKCOCDILL-IARZGTGTSA-N

