
 CHEMBL339941

110110  0  0  0  0  0  0  0  0999 V2000
   19.8779    8.3866   -0.5386 C   0  0  0  0  0
   20.5799    7.0395   -0.6970 C   0  0  0  0  0
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   16.7562   12.9348   -1.7358 H   0  0  0  0  0
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   11.9800   11.5874   -1.8293 H   0  0  0  0  0
   13.5381    6.8389   -2.5774 H   0  0  0  0  0
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    6.8519    4.6094   -2.8989 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL339941

>  <PubChem CID>
10055770

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

>  <InChI Key>
BPSIZCFBTKYDFH-FVBBHNFOSA-N

