
 CHEMBL341065

109109  0  0  0  0  0  0  0  0999 V2000
   15.5569    0.7697    7.5435 C   0  0  0  0  0
   14.0464    1.0343    7.6428 C   0  0  0  0  0
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   11.7814    2.3331    4.8041 N   0  0  0  0  0
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    9.5543    1.8529    4.9610 O   0  0  0  0  0
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    8.2735    0.7053    0.0335 C   0  0  0  0  0
    9.7900    3.8931    2.7233 N   0  0  0  0  0
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   11.1234    8.0586    2.3510 C   0  0  0  0  0
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    9.1486    6.4532    3.0036 H   0  0  0  0  0
    8.7040    6.0532    1.3200 H   0  0  0  0  0
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   13.0215   12.4163    2.3238 H   0  0  0  0  0
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   13.7608    7.9805    1.9853 H   0  0  0  0  0
   15.6872    7.9125    0.8380 H   0  0  0  0  0
   14.6688    7.1379   -1.9672 H   0  0  0  0  0
   14.5022    6.1522   -0.5330 H   0  0  0  0  0
   16.8820    5.6856    0.7591 H   0  0  0  0  0
   19.1036    4.7308    0.3049 H   0  0  0  0  0
   20.0080    4.7064   -2.0073 H   0  0  0  0  0
   18.6639    5.6235   -3.8692 H   0  0  0  0  0
   16.4353    6.5981   -3.4385 H   0  0  0  0  0
   15.6429    9.7681   -1.4838 H   0  0  0  0  0
   17.7276   10.4949   -2.3032 H   0  0  0  0  0
   18.9936   11.5914    0.2813 H   0  0  0  0  0
   17.2813   11.8543   -0.0700 H   0  0  0  0  0
   19.3642   12.5289   -1.8700 H   0  0  0  0  0
   19.7234    8.8814   -1.0830 H   0  0  0  0  0
   21.5684    8.4421   -2.1236 H   0  0  0  0  0
   22.9883    8.7875   -4.2252 H   0  0  0  0  0
   22.1390   10.2995   -4.5246 H   0  0  0  0  0
   19.4414    8.6700   -5.7696 H   0  0  0  0  0
   23.0698   10.9664   -2.1936 H   0  0  0  0  0
   23.7348    9.4885   -1.9850 H   0  0  0  0  0
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 53109  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341065

>  <PubChem CID>
15042800

>  <Formula>
C35H56N8O10

>  <Molecular Weight>
748.879000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C35H56N8O10/c1-18(2)12-23(30(37)48)40-32(50)24(13-19(3)4)39-27(45)16-38-35(53)29(20(5)6)43-33(51)25(14-21-10-8-7-9-11-21)41-34(52)26(17-44)42-31(49)22(36)15-28(46)47/h7-11,18-20,22-26,29,44H,12-17,36H2,1-6H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)/t22-,23-,24-,25-,26-,29-/m0/s1

>  <InChI Key>
OCRFLRIKYQTXJI-WTWMNNMUSA-N

