
 CHEMBL3361403

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.7910    0.1367    3.1344 C   0  0  0  0  0
    1.6114    0.1096    1.9282 N   0  0  0  0  0
    2.2576   -1.1768    1.5346 C   0  0  0  0  0
    3.3529   -1.6078    2.5344 C   0  0  0  0  0
    4.0355   -2.9164    2.2033 C   0  0  0  0  0
    3.5868   -4.1073    2.7979 C   0  0  0  0  0
    4.1728   -5.3289    2.4672 C   0  0  0  0  0
    5.2163   -5.3736    1.5470 C   0  0  0  0  0
    5.6733   -4.1952    0.9554 C   0  0  0  0  0
    5.0853   -2.9713    1.2788 C   0  0  0  0  0
    1.2056   -2.2956    1.2879 C   0  0  0  0  0
    0.1665   -2.4040    1.9335 O   0  0  0  0  0
    1.5472   -3.1998    0.3065 N   0  0  0  0  0
    0.7437   -4.3841    0.0592 C   0  0  0  0  0
    1.4183   -5.3576   -0.8957 C   0  0  0  0  0
    0.9709   -6.4322   -1.2696 O   0  0  0  0  0
    2.6314   -4.9387   -1.3316 O   0  0  0  0  0
    1.8244    1.2199    1.1140 C   0  0  0  0  0
    2.8028    1.2362    0.3638 O   0  0  0  0  0
    0.8601    2.4452    1.2118 C   0  0  0  0  0
    1.1335    3.5064    0.1136 C   0  0  0  0  0
    0.6382    3.2057   -1.2910 C   0  0  0  0  0
    1.3521    2.3601   -2.1492 C   0  0  0  0  0
    0.9035    2.1081   -3.4472 C   0  0  0  0  0
   -0.2599    2.7139   -3.9133 C   0  0  0  0  0
   -0.9790    3.5646   -3.0772 C   0  0  0  0  0
   -0.5368    3.8040   -1.7730 C   0  0  0  0  0
   -0.5695    2.0620    1.1980 N   0  0  0  0  0
    0.7705    1.1428    3.5605 H   0  0  0  0  0
    1.1969   -0.5337    3.8951 H   0  0  0  0  0
   -0.2277   -0.1763    2.8932 H   0  0  0  0  0
    2.7446   -1.0308    0.5650 H   0  0  0  0  0
    2.9443   -1.6895    3.5478 H   0  0  0  0  0
    4.1142   -0.8201    2.5965 H   0  0  0  0  0
    2.7673   -4.0913    3.5129 H   0  0  0  0  0
    3.8146   -6.2445    2.9307 H   0  0  0  0  0
    5.6773   -6.3249    1.2948 H   0  0  0  0  0
    6.4935   -4.2325    0.2421 H   0  0  0  0  0
    5.4543   -2.0634    0.8065 H   0  0  0  0  0
    2.4884   -3.2077   -0.0781 H   0  0  0  0  0
   -0.2088   -4.0604   -0.3716 H   0  0  0  0  0
    0.5726   -4.8925    1.0132 H   0  0  0  0  0
    2.9381   -5.6713   -1.9054 H   0  0  0  0  0
    1.0796    2.9265    2.1739 H   0  0  0  0  0
    2.2071    3.7283    0.0602 H   0  0  0  0  0
    0.6676    4.4491    0.4373 H   0  0  0  0  0
    2.2810    1.8973   -1.8260 H   0  0  0  0  0
    1.4710    1.4475   -4.0954 H   0  0  0  0  0
   -0.6019    2.5282   -4.9278 H   0  0  0  0  0
   -1.8835    4.0456   -3.4398 H   0  0  0  0  0
   -1.1146    4.4692   -1.1335 H   0  0  0  0  0
   -0.7062    1.3397    0.4910 H   0  0  0  0  0
   -0.8532    1.6655    2.0843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
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 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
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 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
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 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3361403

>  <PubChem CID>
118724963

>  <Formula>
C21H25N3O4

>  <Molecular Weight>
383.448000

>  <IUPAC Name>
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]acetic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C(CC1=CC=CC=C1)C(=O)NCC(=O)O)C(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
CN([C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)O)C(=O)[C@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C21H25N3O4/c1-24(21(28)17(22)12-15-8-4-2-5-9-15)18(20(27)23-14-19(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-14,22H2,1H3,(H,23,27)(H,25,26)/t17-,18-/m0/s1

>  <InChI Key>
BCNJSUNOVYCMEL-ROUUACIJSA-N

