
 CHEMBL287980

 97100  0  0  0  0  0  0  0  0999 V2000
    6.2027    4.9119    1.4572 C   0  0  0  0  0
    6.7230    4.0591    0.2904 C   0  0  0  0  0
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    5.4336    3.9692   -5.0394 H   0  0  0  0  0
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   11.9611   -0.1091   -2.1943 H   0  0  0  0  0
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   12.7760    1.1718   -0.0716 H   0  0  0  0  0
   13.4753    2.3564   -1.1590 H   0  0  0  0  0
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M  CHG  1  39  -1
M  END

>  <Chemical Name>
CHEMBL287980

>  <PubChem CID>
91669052

>  <Formula>
C36H48N7O6-

>  <Molecular Weight>
674.823000

>  <IUPAC Name>
2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]-methylamino]acetate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)N(C)C(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=N3)C(=O)N(C)CC(=O)[O-])NC(=O)N4CCCCCC4

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=N3)C(=O)N(C)CC(=O)[O-])NC(=O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C36H49N7O6/c1-24(2)19-29(40-36(49)43-17-11-5-6-12-18-43)35(48)42(4)31(20-25-22-38-28-15-8-7-14-27(25)28)33(46)39-30(21-26-13-9-10-16-37-26)34(47)41(3)23-32(44)45/h7-10,13-16,22,24,29-31,38H,5-6,11-12,17-21,23H2,1-4H3,(H,39,46)(H,40,49)(H,44,45)/p-1/t29-,30-,31+/m1/s1

>  <InChI Key>
CECBPUNEWWTHGI-OLUZHXLYSA-M

