
 CHEMBL176992

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.9971    4.5710   -5.1793 C   0  0  0  0  0
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    8.6306   -4.2849   -2.1584 H   0  0  0  0  0
   10.6613   -6.5774   -3.2954 H   0  0  0  0  0
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    8.9648   -8.4487   -2.8509 H   0  0  0  0  0
   10.5193   -9.9275   -1.9973 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL176992

>  <PubChem CID>
10816835

>  <Formula>
C30H41N5O4S

>  <Molecular Weight>
567.749000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=C(N=C(S1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)N4CCCCCC4)C(=O)O

>  <Isomeric SMILES>
CCCC1=C(N=C(S1)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)N4CCCCCC4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H41N5O4S/c1-4-11-25-26(29(37)38)34-28(40-25)24(17-20-18-31-22-13-8-7-12-21(20)22)32-27(36)23(16-19(2)3)33-30(39)35-14-9-5-6-10-15-35/h7-8,12-13,18-19,23-24,31H,4-6,9-11,14-17H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)/t23-,24+/m0/s1

>  <InChI Key>
AMWBNAUCSURVEV-BJKOFHAPSA-N

