
 CHEMBL3899699

110112  0  0  0  0  0  0  0  0999 V2000
   12.6737   13.5035    1.7569 C   0  0  0  0  0
   11.3665   13.4767    0.9530 C   0  0  0  0  0
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   11.9238    4.3019    3.8902 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3899699

>  <PubChem CID>
134134595

>  <Formula>
C36H57BrN8O8

>  <Molecular Weight>
809.804000

>  <IUPAC Name>
(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)CNC(=O)C1(CCOC1C2=CC=C(C=C2)Br)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)C1(CCOC1C2=CC=C(C=C2)Br)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C36H57BrN8O8/c1-22(2)20-27(34(50)51)42-29(46)21-41-35(52)36(15-19-53-30(36)23-11-13-24(37)14-12-23)44-32(48)28-10-7-18-45(28)33(49)26(9-4-6-17-39)43-31(47)25(40)8-3-5-16-38/h11-14,22,25-28,30H,3-10,15-21,38-40H2,1-2H3,(H,41,52)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,30?,36?/m0/s1

>  <InChI Key>
CNOYQNGPQZRJKW-XFIBNWRJSA-N

