
 CHEMBL104052

 92 95  0  0  0  0  0  0  0  0999 V2000
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   13.4771    4.5714   -2.0980 H   0  0  0  0  0
   12.8655    4.0391   -0.5404 H   0  0  0  0  0
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   11.4956    8.6471   -0.1174 H   0  0  0  0  0
   12.8225    9.3951    0.6879 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL104052

>  <PubChem CID>
11061440

>  <Formula>
C33H42N12O5

>  <Molecular Weight>
686.778000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/t25-,26-,27-,28-/m0/s1

>  <InChI Key>
AWPSZBFASWADLU-LJWNLINESA-N

