
 CHEMBL341015

110110  0  0  0  0  0  0  0  0999 V2000
    2.5583    6.9099   -0.0614 C   0  0  0  0  0
    3.1437    5.6531   -0.7169 C   0  0  0  0  0
    2.9041    4.4568    0.2047 C   0  0  0  0  0
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    1.4529    2.8884   -6.2294 C   0  0  0  0  0
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    1.1055    1.5075   -8.4134 C   0  0  0  0  0
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   13.2241    3.8526   -3.4644 H   0  0  0  0  0
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   13.3604    3.1294   -1.1599 H   0  0  0  0  0
   12.0845    3.5042   -0.0009 H   0  0  0  0  0
   10.7377    6.8085   -2.1410 H   0  0  0  0  0
   10.5153    8.6172   -0.7236 H   0  0  0  0  0
   10.9321    9.6092    1.6056 H   0  0  0  0  0
   11.1471    8.0021    2.2417 H   0  0  0  0  0
    8.6949   10.4184    0.8502 H   0  0  0  0  0
    6.2597   10.2382    1.2106 H   0  0  0  0  0
    5.2923    8.1916    2.2259 H   0  0  0  0  0
    6.7766    6.3200    2.8932 H   0  0  0  0  0
    9.2106    6.4870    2.5633 H   0  0  0  0  0
   13.0984    8.3187    0.7015 H   0  0  0  0  0
   14.7823    9.6587   -0.7250 H   0  0  0  0  0
   15.1771    6.6732   -1.3879 H   0  0  0  0  0
   15.0426    7.3567    0.2434 H   0  0  0  0  0
   17.1903    7.0374   -0.3447 H   0  0  0  0  0
   15.3657    8.3312   -3.3005 H   0  0  0  0  0
   15.4629    9.6063   -5.1976 H   0  0  0  0  0
   15.5086   12.6777   -4.9050 H   0  0  0  0  0
   14.0542   11.7770   -5.2713 H   0  0  0  0  0
   16.7932   12.0994   -8.0481 H   0  0  0  0  0
   17.4872    9.7314   -3.9763 H   0  0  0  0  0
   17.6234   10.7188   -5.2906 H   0  0  0  0  0
  1  2  1  0  0  0
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 52110  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341015

>  <PubChem CID>
9940218

>  <Formula>
C35H58N8O9

>  <Molecular Weight>
734.896000

>  <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-methylpentan-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>
-2.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(CNC(CC(C)C)C(=O)N)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](CN[C@@H](CC(C)C)C(=O)N)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/C35H58N8O9/c1-19(2)12-23(16-38-25(31(37)48)13-20(3)4)40-28(45)17-39-35(52)30(21(5)6)43-33(50)26(14-22-10-8-7-9-11-22)41-34(51)27(18-44)42-32(49)24(36)15-29(46)47/h7-11,19-21,23-27,30,38,44H,12-18,36H2,1-6H3,(H2,37,48)(H,39,52)(H,40,45)(H,41,51)(H,42,49)(H,43,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1

>  <InChI Key>
PWZNYVOVYOCFLQ-CJQGIMJOSA-N

