
 CHEMBL172760

 85 89  0  0  0  0  0  0  0  0999 V2000
    8.5899    0.5155    1.9242 C   0  0  0  0  0
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    8.8681    3.6222   -3.8871 H   0  0  0  0  0
   10.3508    2.6455   -2.1442 H   0  0  0  0  0
    9.9675    0.3533   -1.3113 H   0  0  0  0  0
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    0.0240   -7.5595   -6.6026 H   0  0  0  0  0
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    2.6366   -3.4697    2.6773 H   0  0  0  0  0
    2.0268   -1.2499    2.3259 H   0  0  0  0  0
    1.5506   -1.4380    3.9956 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172760

>  <PubChem CID>
10793886

>  <Formula>
C34H41N5O4S

>  <Molecular Weight>
615.793000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-benzyl-1,3-thiazole-4-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C3=NC(=C(S3)CC4=CC=CC=C4)C(=O)O)NC(=O)N5CCCCCC5

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C3=NC(=C(S3)CC4=CC=CC=C4)C(=O)O)NC(=O)N5CCCCCC5

>  <InChI Std. ID>
InChI=1S/C34H41N5O4S/c1-22(2)18-27(37-34(43)39-16-10-3-4-11-17-39)31(40)36-28(20-24-21-35-26-15-9-8-14-25(24)26)32-38-30(33(41)42)29(44-32)19-23-12-6-5-7-13-23/h5-9,12-15,21-22,27-28,35H,3-4,10-11,16-20H2,1-2H3,(H,36,40)(H,37,43)(H,41,42)/t27-,28+/m0/s1

>  <InChI Key>
FNOGBKGDOUJWGR-WUFINQPMSA-N

