
 CHEMBL2371027

 88 92  0  0  0  0  0  0  0  0999 V2000
    1.8401    3.6468   -0.7149 C   0  0  0  0  0
    1.7435    3.8101    0.8083 C   0  0  0  0  0
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    2.9367    1.5422    1.2145 C   0  0  0  0  0
    3.0493    1.0126    0.1107 O   0  0  0  0  0
    3.8972    1.4038    2.1907 N   0  0  0  0  0
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    6.6841    1.8085    1.0040 C   0  0  0  0  0
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    3.6337    1.7291    3.1167 H   0  0  0  0  0
    4.3553   -0.6010    1.9833 H   0  0  0  0  0
    5.4873    0.3229    0.0581 H   0  0  0  0  0
    6.7046   -0.3192    1.1138 H   0  0  0  0  0
    8.2260    1.2327    2.4128 H   0  0  0  0  0
    9.3927    3.4035    2.3250 H   0  0  0  0  0
    8.5529    5.2172    0.8568 H   0  0  0  0  0
    6.5255    4.8523   -0.5278 H   0  0  0  0  0
    5.3399    2.6879   -0.4452 H   0  0  0  0  0
    6.7803   -0.6541    4.5812 H   0  0  0  0  0
    1.9264    3.6112    3.3837 H   0  0  0  0  0
    0.9669    1.2093    5.8844 H   0  0  0  0  0
    2.9644    2.7906    5.5324 H   0  0  0  0  0
    2.0452    2.8671    7.0437 H   0  0  0  0  0
    3.7292    5.0792    6.4649 H   0  0  0  0  0
    3.3479    7.5094    6.2711 H   0  0  0  0  0
    1.1557    8.3700    5.4991 H   0  0  0  0  0
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   -3.3137    1.1585    8.1421 H   0  0  0  0  0
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   -1.9458    4.4372    7.4289 H   0  0  0  0  0
   -2.5074    3.4352    8.5632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
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  4 53  1  0  0  0
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  9 24  1  0  0  0
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 48 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2371027

>  <PubChem CID>
73348548

>  <Formula>
C38H40N4O6

>  <Molecular Weight>
648.760000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylbutanoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1)C(C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C38H40N4O6/c1-24(27-12-6-3-7-13-27)34(36(45)40-32(38(47)48)21-25-10-4-2-5-11-25)41-35(44)33-22-28-14-8-9-15-29(28)23-42(33)37(46)31(39)20-26-16-18-30(43)19-17-26/h2-19,24,31-34,43H,20-23,39H2,1H3,(H,40,45)(H,41,44)(H,47,48)/t24-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
AEWCNAURTILZJX-YIBKTFNBSA-N

