
 CHEMBL339615

108108  0  0  0  0  0  0  0  0999 V2000
    7.5700    7.8503   -7.9712 C   0  0  0  0  0
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    7.3517    4.6257    4.0107 H   0  0  0  0  0
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    9.3757    9.1069    3.3207 H   0  0  0  0  0
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   20.7850   11.6474    0.5344 H   0  0  0  0  0
   16.1992   11.3126   -2.9983 H   0  0  0  0  0
   15.9199   12.7790   -2.3444 H   0  0  0  0  0
  1  2  1  0  0  0
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 52108  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339615

>  <PubChem CID>
10101612

>  <Formula>
C34H56N8O9S

>  <Molecular Weight>
752.929000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-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>
-2.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(CNC(CCSC)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](CCSC)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/C34H56N8O9S/c1-19(2)13-22(16-37-24(30(36)47)11-12-52-5)39-27(44)17-38-34(51)29(20(3)4)42-32(49)25(14-21-9-7-6-8-10-21)40-33(50)26(18-43)41-31(48)23(35)15-28(45)46/h6-10,19-20,22-26,29,37,43H,11-18,35H2,1-5H3,(H2,36,47)(H,38,51)(H,39,44)(H,40,50)(H,41,48)(H,42,49)(H,45,46)/t22-,23-,24-,25-,26-,29-/m0/s1

>  <InChI Key>
CKZZWDUKJJHIHW-WTWMNNMUSA-N

