
 CHEMBL354049

 82 87  0  0  0  0  0  0  0  0999 V2000
    1.7025    0.2543    1.0456 C   0  0  0  0  0
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    3.3922    3.4832   -1.9365 H   0  0  0  0  0
    0.5221    6.7760   -0.3306 H   0  0  0  0  0
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    0.3326    0.0037   -6.7838 H   0  0  0  0  0
    3.8703    1.4468    0.4945 H   0  0  0  0  0
    5.6600    0.8270   -2.9107 H   0  0  0  0  0
    5.3614    3.3069   -2.7741 H   0  0  0  0  0
    7.0159    3.8290   -0.9947 H   0  0  0  0  0
    7.3538    4.7359   -2.4658 H   0  0  0  0  0
    9.4520    3.7497   -1.5538 H   0  0  0  0  0
    9.2340    3.9823   -4.0313 H   0  0  0  0  0
   10.1995    2.5660   -3.6216 H   0  0  0  0  0
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    6.0929    2.1302   -4.8545 H   0  0  0  0  0
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    9.6992    1.2725   -1.4615 H   0  0  0  0  0
    8.3922    1.7982   -0.4040 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL354049

>  <PubChem CID>
44382456

>  <Formula>
C33H40N4O5

>  <Molecular Weight>
572.706000

>  <IUPAC Name>
(3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-aminophenyl)butanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=C(C=C3)N)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H](CC3=CC=C(C=C3)N)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

>  <InChI Std. ID>
InChI=1S/C33H40N4O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17,34H2,1H3,(H,36,40)(H,37,41)(H,38,39)/t20?,21?,22?,23?,26-,30?,33-/m1/s1

>  <InChI Key>
ADYHBZJCWPIGJS-AUBWUTKTSA-N

